cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676735
title: Materials Data on Rb2TlAgF6 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: 10.17188/1676736
title: Materials Data on NaC2 by Materials Project

description: NaC2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to eight equivalent C+0.50- atoms to form NaC8 hexagonal bipyramids that share corners with eight equivalent CNa4C square pyramids and edges with twelve equivalent NaC8 hexagonal bipyramids. There are four shorter (2.68 Å) and four longer (2.74 Å) Na–C bond lengths. C+0.50- is bonded to four equivalent Na1+ and one C+0.50- atom to form distorted CNa4C square pyramids that share corners with four equivalent NaC8 hexagonal bipyramids, corners with sixteen equivalent CNa4C square pyramids, and edges with six equivalent CNa4C square pyramids. The C–C bond length is 1.26 Å.
DOI: 10.17188/1676737
title: Materials Data on CaNdAu2 by Materials Project

description: CaNdAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ca–Au bond lengths are 3.18 Å. Nd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Nd–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Nd atoms.
DOI: 10.17188/1676738
title: Materials Data on CdFeO3 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: 10.17188/1676739
title: Materials Data on UGe2Ir by Materials Project

description: UIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All U–Ir bond lengths are 3.20 Å. There are a spread of U–Ge bond distances ranging from 3.25–3.39 Å. In the second U site, U is bonded in a 8-coordinate geometry to six equivalent Ir and eight Ge atoms. There are four shorter (3.23 Å) and two longer (3.25 Å) U–Ir bond lengths. There are a spread of U–Ge bond distances ranging from 2.98–3.05 Å. Ir is bonded in a 10-coordinate geometry to five U and five Ge atoms. There are four shorter (2.48 Å) and one longer (2.62 Å) Ir–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to four equivalent U, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six U, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.42 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four U, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1676740
title: Materials Data on Ce2C2Cl by Materials Project

description: Ce2C2Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce+3.50+ is bonded to five equivalent C3- and three equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing CeC5Cl3 hexagonal bipyramids. There are a spread of Ce–C bond distances ranging from 2.29–2.71 Å. There are a spread of Ce–Cl bond distances ranging from 3.08–3.21 Å. C3- is bonded in a 6-coordinate geometry to five equivalent Ce+3.50+ and one C3- atom. The C–C bond length is 1.39 Å. Cl1- is bonded to six equivalent Ce+3.50+ atoms to form distorted edge-sharing ClCe6 octahedra.
DOI: 10.17188/1676741
title: Materials Data on ZnFeO3 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: 10.17188/1676742
title: Materials Data on La(MgSi)2 by Materials Project

description: La(MgSi)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted square co-planar geometry to four equivalent Si atoms. All Mg–Si bond lengths are 2.78 Å. La is bonded to eight equivalent Si atoms to form a mixture of distorted face and edge-sharing LaSi8 hexagonal bipyramids. All La–Si bond lengths are 3.26 Å. Si is bonded in a 9-coordinate geometry to four equivalent Mg, four equivalent La, and one Si atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1676743
title: Materials Data on Tl2GeF6 by Materials Project

description: Tl2GeF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tl1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Tl–F bond distances ranging from 3.04–3.26 Å. Ge4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ge–F bond lengths are 1.84 Å. F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Ge4+ atom.
DOI: 10.17188/1676744
title: Materials Data on Li3Co11O14 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: 10.17188/1676745
title: Materials Data on K2CdSnS4 by Materials Project

description: K2CdSnS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.31–3.57 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.19–3.87 Å. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one CdS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three equivalent CdS4 tetrahedra. There are three shorter (2.40 Å) and one longer (2.50 Å) Sn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one Cd2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three K1+, one Cd2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Cd2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Cd2+, and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1676747
title: Materials Data on Li2FeO3 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: 10.17188/1676748
title: Materials Data on P2H10SN6 by Materials Project

description: P2N6H10S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P2N6H10S clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.66 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. The P–S bond length is 2.01 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1676749
title: Materials Data on Ba3Te3(BrO4)2 by Materials Project

description: Ba3Te3(O4Br)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.22 Å. The Ba–Br bond length is 3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. There are one shorter (3.48 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- and three equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.75 Å. There are two shorter (3.42 Å) and one longer (3.46 Å) Ba–Br bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.87 Å) and one longer (2.00 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There is two shorter (1.86 Å) and one longer (1.99 Å) Te–O bond length. The Te–Br bond length is 3.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the third O2- site, O2- is bonded to three Ba2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OBa3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Ba2+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ atoms.
DOI: 10.17188/1676751
title: Materials Data on Sb5(XeF20)2 by Materials Project

description: (XeF4)2SbF6(Sb2F11)2(F2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two fluorine-19 molecules, two Sb2F11 clusters, one SbF6 cluster, and two XeF4 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.91 Å) and two longer (1.94 Å) Sb–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four F atoms. There are a spread of Xe–F bond distances ranging from 2.00–2.03 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1676752
title: Materials Data on TiBePt2 by Materials Project

description: BeTiPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeTiPt2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Be–Pt bond lengths are 2.21 Å. Ti2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Ti–Pt bond lengths are 2.24 Å. Pt2- is bonded in a linear geometry to one Be2+ and one Ti2+ atom.
DOI: 10.17188/1676753
title: Materials Data on Sb2C4O by Materials Project

description: C4Sb2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two C4Sb2O sheets oriented in the (0, 0, 1) direction. there are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.14 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.14 Å. In the third C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.14 Å. In the fourth C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.14 Å. In the fifth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.24 Å. The C–Sb bond length is 2.13 Å. In the sixth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.13 Å. In the seventh C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.11 Å. In the eighth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.11 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the second Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the third Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the fourth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3- atoms.
DOI: 10.17188/1676754
title: Materials Data on Na5LiFe6(SiO3)12 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: 10.17188/1676755
title: Materials Data on Co2P2H4PbO10 by Materials Project

description: Co2PbP2H4O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.22 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four PO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.02–2.26 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.99 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.55 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.45 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two H1+ atoms to form distorted corner-sharing OCo2H2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Pb2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+, one Pb2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one Pb2+, and one P5+ atom.
DOI: 10.17188/1676757
title: Materials Data on K2RbRhF6 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: 10.17188/1676758
title: Materials Data on Mn6O5F7 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: 10.17188/1676759
title: Materials Data on Li2Fe3CoO8 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: 10.17188/1676760
title: Materials Data on Li2Fe3S4 by Materials Project

description: Li2Fe3S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one FeS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.48–2.64 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Fe–S bond distances ranging from 2.29–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with six equivalent LiS5 trigonal bipyramids and edges with two equivalent LiS5 trigonal bipyramids. There are two shorter (2.25 Å) and two longer (2.27 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three Fe2+ atoms to form distorted SLi3Fe3 octahedra that share corners with ten SLi3Fe3 octahedra, edges with five SLi3Fe3 octahedra, and a faceface with one SLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 18–92°. In the second S2- site, S2- is bonded to two equivalent Li1+ and four Fe2+ atoms to form a mixture of distorted edge, face, and corner-sharing SLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 18–92°.