cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656175
title: Materials Data on Nb4CuSe8 by Materials Project

description: Nb4CuSe8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb4CuSe8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb+3.75+ sites. In the first Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with four equivalent CuSe6 octahedra and edges with six NbSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Nb–Se bond distances ranging from 2.61–2.65 Å. In the second Nb+3.75+ site, Nb+3.75+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with two equivalent CuSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one CuSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Nb–Se bond distances ranging from 2.60–2.66 Å. Cu1+ is bonded to six Se2- atoms to form CuSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids, edges with two equivalent CuSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.58–2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Nb+3.75+ and one Cu1+ atom to form distorted corner-sharing SeNb3Cu trigonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nb+3.75+ and two equivalent Cu1+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Nb+3.75+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+3.75+ atoms.
DOI: 10.17188/1656176
title: Materials Data on AgClO4 by Materials Project

description: AgClO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag is bonded to six O atoms to form distorted AgO6 octahedra that share corners with six equivalent ClO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.55–2.71 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded to four O atoms to form ClO4 tetrahedra that share corners with six equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 20–68°.
DOI: 10.17188/1656177
title: Materials Data on Co21Cu3O32 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: 10.17188/1656178
title: Materials Data on MgBi8(PO4)8 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: 10.17188/1656179
title: Materials Data on Sm(Al3Fe)3 by Materials Project

description: Sm(FeAl3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Fe and fourteen Al atoms. There are two shorter (3.38 Å) and four longer (3.40 Å) Sm–Fe bond lengths. There are a spread of Sm–Al bond distances ranging from 3.08–3.36 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Fe–Al bond distances ranging from 2.53–2.75 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Fe, and eight Al atoms. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Al bond distances ranging from 2.50–2.66 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Fe, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–2.91 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Sm, three Fe, and six Al atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a distorted linear geometry to two equivalent Sm, two equivalent Fe, and eight Al atoms.
DOI: 10.17188/1656180
title: Materials Data on DyMgWS4 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: 10.17188/1656181
title: Materials Data on PrAl2Ag by Materials Project

description: PrAgAl2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Ag and nine equivalent Al atoms. All Pr–Ag bond lengths are 3.36 Å. There are six shorter (3.25 Å) and three longer (3.37 Å) Pr–Al bond lengths. In the second Pr site, Pr is bonded in a distorted hexagonal planar geometry to six equivalent Ag and twelve equivalent Al atoms. All Pr–Ag bond lengths are 3.29 Å. All Pr–Al bond lengths are 3.61 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Al atoms. There are three shorter (2.75 Å) and three longer (2.79 Å) Ag–Al bond lengths. In the second Ag site, Ag is bonded to six equivalent Pr and six equivalent Al atoms to form edge-sharing AgPr6Al6 cuboctahedra. All Ag–Al bond lengths are 2.81 Å. Al is bonded in a 12-coordinate geometry to five Pr, three Ag, and four equivalent Al atoms. There are two shorter (2.81 Å) and two longer (2.89 Å) Al–Al bond lengths.
DOI: 10.17188/1656182
title: Materials Data on Cr2P2O7 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: 10.17188/1656183
title: Materials Data on PbS by Materials Project

description: PbS crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one PbS sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing PbS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.69–3.01 Å. S2- is bonded in a single-bond geometry to five equivalent Pb2+ atoms.
DOI: 10.17188/1656184
title: Materials Data on LiAgPd2 by Materials Project

description: LiPd2Ag crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiPd2Ag ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Pd atoms. Both Li–Pd bond lengths are 2.38 Å. Pd is bonded in a linear geometry to one Li and one Ag atom. The Pd–Ag bond length is 2.63 Å. Ag is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1656185
title: Materials Data on RbCd6C12ClO26 by Materials Project

description: RbCd6C12O24ClO2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six water molecules and one RbCd6C12O24Cl framework. In the RbCd6C12O24Cl framework, Rb1+ is bonded in a cuboctahedral geometry to twelve O2- atoms. There are six shorter (3.04 Å) and six longer (3.14 Å) Rb–O bond lengths. Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.35–2.42 Å. The Cd–Cl bond length is 2.95 Å. There are two inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cd2+, and one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C+3.33+ atom. Cl1- is bonded in a distorted octahedral geometry to six equivalent Cd2+ atoms.
DOI: 10.17188/1656186
title: Materials Data on Zr4W by Materials Project

description: Zr4W is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Zr4W clusters. Zr is bonded in a single-bond geometry to one W atom. The Zr–W bond length is 2.52 Å. W is bonded in a tetrahedral geometry to four equivalent Zr atoms.
DOI: 10.17188/1656187
title: Materials Data on HfMg7 by Materials Project

description: Mg7Hf is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with four equivalent HfMg12 cuboctahedra, corners with fourteen equivalent MgHf2Mg10 cuboctahedra, edges with two equivalent HfMg12 cuboctahedra, edges with sixteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.23 Å. Both Mg–Hf bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. Both Mg–Hf bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Hf atoms to form MgHf2Mg10 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with four equivalent HfMg12 cuboctahedra, edges with fourteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.15–3.26 Å. Both Mg–Hf bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgHf2Mg10 cuboctahedra, edges with eighteen MgHf2Mg10 cuboctahedra, faces with six equivalent HfMg12 cuboctahedra, and faces with fourteen MgHf2Mg10 cuboctahedra. Hf is bonded to twelve Mg atoms to form HfMg12 cuboctahedra that share corners with six equivalent HfMg12 cuboctahedra, corners with twelve equivalent MgHf2Mg10 cuboctahedra, edges with eighteen MgHf2Mg10 cuboctahedra, faces with two equivalent HfMg12 cuboctahedra, and faces with eighteen MgHf2Mg10 cuboctahedra.
DOI: 10.17188/1656190
title: Materials Data on CaAcTl2 by Materials Project

description: CaAcTl2 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 Tl atoms. All Ca–Tl bond lengths are 3.51 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ac–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.
DOI: 10.17188/1656191
title: Materials Data on Mn3(OF2)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: 10.17188/1656192
title: Materials Data on Ga2PbSe4 by Materials Project

description: PbGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.48 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.25 Å) and four longer (3.29 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1656193
title: Materials Data on BeSi(AgO2)2 by Materials Project

description: Ag2BeSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.66 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.66 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–2.65 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–2.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two Ag1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+, two Ag1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, three Ag1+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two Ag1+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, three Ag1+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+, two Ag1+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two Ag1+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, three Ag1+, and one Si4+ atom.
DOI: 10.17188/1656194
title: Materials Data on TmGePt by Materials Project

description: TmPtGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Ge atoms. There are a spread of Tm–Pt bond distances ranging from 2.95–3.33 Å. There are a spread of Tm–Ge bond distances ranging from 3.00–3.22 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.56–2.72 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Pt atoms.
DOI: 10.17188/1656195
title: Materials Data on Ho6Al43W4 by Materials Project

description: Ho6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ho is bonded in a 6-coordinate geometry to one Ho, one W, and fifteen Al atoms. The Ho–Ho bond length is 3.44 Å. The Ho–W bond length is 3.48 Å. There are a spread of Ho–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Ho and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to one Ho, two W, and three equivalent Al atoms. There are one shorter (2.77 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–3.06 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Ho and nine Al atoms to form a mixture of face and corner-sharing AlHo3Al9 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Ho, one W, and two equivalent Al atoms.
DOI: 10.17188/1656196
title: Materials Data on Mo3Br6O by Materials Project

description: Mo3OBr6 is Indium structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Mo3OBr6 clusters. there are two inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five Br1- atoms to form edge-sharing MoBr5 square pyramids. There are one shorter (2.54 Å) and four longer (2.71 Å) Mo–Br bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted single-bond geometry to one O2- and four equivalent Br1- atoms. The Mo–O bond length is 1.72 Å. All Mo–Br bond lengths are 2.87 Å. O2- is bonded in a single-bond geometry to one Mo+2.67+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo+2.67+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms.
DOI: 10.17188/1656197
title: Materials Data on SrCa7Mn6Cr2O20 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: 10.17188/1656198
title: Materials Data on Co(HO)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: 10.17188/1656199
title: Materials Data on LiMnPO4F 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: 10.17188/1656200
title: Materials Data on Mn2Co3(PO5)4 by Materials Project

description: Mn2Co3(PO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn7+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with five PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Co–O bond distances ranging from 1.63–2.44 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.21 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 MnO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. 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 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn7+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom.