cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277076
title: Materials Data on Yb7Al5Ge8 by Materials Project

description: Yb7Al5Ge8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Yb–Al bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.95–3.09 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to three Al and seven Ge atoms. There are one shorter (3.33 Å) and two longer (3.43 Å) Yb–Al bond lengths. There are a spread of Yb–Ge bond distances ranging from 3.04–3.31 Å. In the third Yb site, Yb is bonded in a 11-coordinate geometry to five Al and six Ge atoms. There are a spread of Yb–Al bond distances ranging from 3.14–3.39 Å. There are a spread of Yb–Ge bond distances ranging from 3.01–3.14 Å. In the fourth Yb site, Yb is bonded to six Ge atoms to form distorted YbGe6 octahedra that share corners with two equivalent AlYb3Ge4 tetrahedra and edges with two equivalent YbGe6 octahedra. There are four shorter (2.98 Å) and two longer (3.01 Å) Yb–Ge bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three Yb and four Ge atoms to form distorted AlYb3Ge4 tetrahedra that share a cornercorner with one AlYb8Ge4 cuboctahedra, a cornercorner with one YbGe6 octahedra, edges with two equivalent AlYb8Ge4 cuboctahedra, and edges with two equivalent AlYb3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to three Yb and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.57–2.71 Å. In the third Al site, Al is bonded to eight Yb and four Ge atoms to form distorted AlYb8Ge4 cuboctahedra that share corners with two equivalent AlYb3Ge4 tetrahedra, edges with four equivalent AlYb3Ge4 tetrahedra, and faces with two equivalent AlYb8Ge4 cuboctahedra. There are two shorter (2.84 Å) and two longer (3.01 Å) Al–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Yb and four Al atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb, one Al, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two Al, and one Ge atom.
DOI: 10.17188/1277077
title: Materials Data on Zr7P4 by Materials Project

description: Zr7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.71–3.15 Å. In the second Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are one shorter (2.66 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.75 Å) and one longer (3.06 Å) Zr–P bond lengths. In the fourth Zr site, Zr is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Zr–P bond distances ranging from 2.72–3.29 Å. In the fifth Zr site, Zr is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.63 Å) and two longer (2.87 Å) Zr–P bond lengths. In the sixth Zr site, Zr is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing ZrP5 trigonal bipyramids. There are a spread of Zr–P bond distances ranging from 2.60–2.76 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Zr–P bond distances ranging from 2.64–2.88 Å. In the eighth Zr site, Zr is bonded in a square co-planar geometry to four P atoms. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Zr atoms. In the third P site, P is bonded to seven Zr atoms to form a mixture of distorted corner and edge-sharing PZr7 pentagonal bipyramids. In the fourth P site, P is bonded in a 8-coordinate geometry to eight Zr atoms.
DOI: 10.17188/1277078
title: Materials Data on CdI2 (SG:156) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277079
title: Materials Data on Na3W3Cl13 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277080
title: Materials Data on Ce4MnSe6O (SG:186) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277081
title: Materials Data on Gd2MoO6 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277082
title: Materials Data on Ba2SiS4 by Materials Project

description: SiBa2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.54 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.12 Å) and one longer (2.14 Å) Si–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom.
DOI: 10.17188/1277083
title: Materials Data on TiPO4 by Materials Project

description: TiPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent TiO6 octahedra. There are two shorter (1.95 Å) and four longer (2.16 Å) Ti–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti3+ and one P5+ atom.
DOI: 10.17188/1277084
title: Materials Data on LiScO2 by Materials Project

description: LiScO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.12 Å) and two longer (2.56 Å) Li–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent ScO6 octahedra, edges with four equivalent ScO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are four shorter (2.12 Å) and two longer (2.14 Å) Sc–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.12 Å) and one longer (2.56 Å) O–Li bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OLi3Sc3 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.12 Å) and one longer (2.56 Å) O–Li bond lengths. There are two shorter (2.12 Å) and one longer (2.14 Å) O–Sc bond lengths.
DOI: 10.17188/1277085
title: Materials Data on RbCuC2 by Materials Project

description: RbCuC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent C1- atoms to form a mixture of face and edge-sharing RbC8 hexagonal bipyramids. All Rb–C bond lengths are 3.27 Å. Cu1+ is bonded in a linear geometry to two equivalent C1- atoms. Both Cu–C bond lengths are 1.84 Å. C1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Cu1+, and one C1- atom. The C–C bond length is 1.26 Å.
DOI: 10.17188/1277086
title: Materials Data on Bi3(PO5)2 by Materials Project

description: Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Bi–O bond distances ranging from 2.17–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent BiO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+3.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Bi+3.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+3.33+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+3.33+ and one P5+ atom.
DOI: 10.17188/1277087
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1277088
title: Materials Data on ErZrSb by Materials Project

description: ErZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ErSb5 trigonal bipyramids. There are four shorter (3.09 Å) and one longer (3.13 Å) Er–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zr atoms.
DOI: 10.17188/1277089
title: Materials Data on MnB2 by Materials Project

description: MnB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mn is bonded to twelve equivalent B atoms to form a mixture of edge and face-sharing MnB12 cuboctahedra. All Mn–B bond lengths are 2.27 Å. B is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent B atoms. All B–B bond lengths are 1.73 Å.
DOI: 10.17188/1277090
title: Materials Data on ErSnPd2 by Materials Project

description: ErPd2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sn atoms. All Er–Pd bond lengths are 2.93 Å. All Er–Sn bond lengths are 3.38 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.93 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Pd atoms.
DOI: 10.17188/1277091
title: Materials Data on LiCo(PO3)3 (SG:57) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277094
title: Materials Data on LiMn4(PO4)3 by Materials Project

description: LiMn4(PO4)3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 79°. All Li–O bond lengths are 2.28 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with four PO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.10–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mn–O bond distances ranging from 2.17–2.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded to one Li1+, two Mn2+, and one P5+ atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Mn2+ and one P5+ atom.
DOI: 10.17188/1277095
title: Materials Data on LiCoP2O7 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277096
title: Materials Data on Li2Co(PO4)2 (SG:1) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277097
title: Materials Data on LiCo(PO3)3 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277098
title: Materials Data on Pr(SiOs)2 by Materials Project

description: PrOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Pr–Os bond lengths are 3.27 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.41 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1277100
title: Materials Data on Li2Mo(PO4)2 (SG:147) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277101
title: Materials Data on CoP2O7 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277102
title: Materials Data on LiCo5(P2O7)4 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1277103
title: Materials Data on Li3Fe2(PO4)3 by Materials Project

description: Li3Fe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.66 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.34 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. All P–O bond lengths are 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom.