cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750115
title: Materials Data on Dy2(Al3Pd)3 by Materials Project

description: Dy2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.45 Å) and four longer (3.49 Å) Dy–Pd bond lengths. There are a spread of Dy–Al bond distances ranging from 3.06–3.20 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Dy and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy, three Pd, and one Al atom. The Al–Al bond length is 2.87 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Dy, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Pd, and two equivalent Al atoms.
DOI: 10.17188/1750116
title: Materials Data on CsMnTe2 by Materials Project

description: CsMnTe2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Cs–Te bond lengths are 3.97 Å. Mn3+ is bonded to four equivalent Te2- atoms to form corner-sharing MnTe4 tetrahedra. All Mn–Te bond lengths are 2.65 Å. Te2- is bonded in a distorted bent 120 degrees geometry to four equivalent Cs1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1750118
title: Materials Data on Ti8In5 by Materials Project

description: Ti8In5 crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three Ti and six In atoms. There are a spread of Ti–Ti bond distances ranging from 2.69–3.11 Å. There are a spread of Ti–In bond distances ranging from 2.90–3.02 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to one Ti and eight In atoms. The Ti–Ti bond length is 2.80 Å. There are a spread of Ti–In bond distances ranging from 2.92–3.16 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to nine Ti and four equivalent In atoms. There are a spread of Ti–Ti bond distances ranging from 2.86–3.06 Å. All Ti–In bond lengths are 3.15 Å. In the fourth Ti site, Ti is bonded in a distorted q6 geometry to nine Ti and three equivalent In atoms. There are three shorter (2.74 Å) and three longer (2.88 Å) Ti–Ti bond lengths. All Ti–In bond lengths are 3.10 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to nine Ti and four In atoms. There are three shorter (2.78 Å) and one longer (3.11 Å) Ti–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to ten Ti and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Ti and six In atoms. All In–In bond lengths are 3.10 Å. In the third In site, In is bonded in a 10-coordinate geometry to seven Ti and three equivalent In atoms.
DOI: 10.17188/1750119
title: Materials Data on Al19CrO30 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: 10.17188/1750120
title: Materials Data on BaLaMnSbO6 by Materials Project

description: BaLaMnSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.90 Å) La–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.17 Å) and four longer (2.20 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–27°. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Mn2+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Mn2+, and one Sb5+ atom.
DOI: 10.17188/1750121
title: Materials Data on Ca3(Si4P7)2 by Materials Project

description: (Ca)3(Si4P7)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of six calcium molecules and two Si4P7 ribbons oriented in the (1, 0, 0) direction. In each Si4P7 ribbon, there are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Si4- and three P+1.86+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. The Si–Si bond length is 2.38 Å. There are two shorter (2.24 Å) and one longer (2.25 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to one Si4- and three P+1.86+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. There are two shorter (2.26 Å) and one longer (2.27 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P+1.86+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.25–2.28 Å. In the fourth Si4- site, Si4- is bonded to four P+1.86+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.27–2.30 Å. There are seven inequivalent P+1.86+ sites. In the first P+1.86+ site, P+1.86+ is bonded in a single-bond geometry to one Si4- atom. In the second P+1.86+ site, P+1.86+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the third P+1.86+ site, P+1.86+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. In the fourth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two Si4- atoms. In the sixth P+1.86+ site, P+1.86+ is bonded in a water-like geometry to two Si4- atoms. In the seventh P+1.86+ site, P+1.86+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1750123
title: Materials Data on K4MoS3O14 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: 10.17188/1750124
title: Materials Data on Li3Tl2Cd by Materials Project

description: Li3CdTl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Li–Cd bond lengths are 2.96 Å. All Li–Tl bond lengths are 2.98 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 2.97 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight Li atoms.
DOI: 10.17188/1750125
title: Materials Data on Yb2ZnAg by Materials Project

description: Yb2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Yb–Ag bond lengths are 3.15 Å. All Yb–Zn bond lengths are 3.15 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1750126
title: Materials Data on LiVRu2 by Materials Project

description: LiVRu2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiVRu2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ru atoms. Both Li–Ru bond lengths are 2.70 Å. V is bonded in a linear geometry to two equivalent Ru atoms. Both V–Ru bond lengths are 2.05 Å. Ru is bonded in a linear geometry to one Li and one V atom.
DOI: 10.17188/1750127
title: Materials Data on Sm3MgTi4O14 by Materials Project

description: MgSm3Ti4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to eight O atoms to form distorted MgO8 hexagonal bipyramids that share edges with six equivalent SmO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (1.99 Å) and six longer (2.60 Å) Mg–O bond lengths. Sm is bonded to eight O atoms to form SmO8 hexagonal bipyramids that share edges with two equivalent MgO8 hexagonal bipyramids, edges with four equivalent SmO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.30–2.52 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent O atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ti–O bond lengths are 1.97 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent MgO8 hexagonal bipyramids, and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to one Mg and three equivalent Sm atoms to form a mixture of edge and corner-sharing OSm3Mg tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to one Mg, one Sm, and two equivalent Ti atoms. In the third O site, O is bonded to two equivalent Sm and two Ti atoms to form a mixture of distorted edge and corner-sharing OSm2Ti2 tetrahedra.
DOI: 10.17188/1750129
title: Materials Data on SiNiSb by Materials Project

description: NiSiSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one NiSiSb sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.42 Å. Si4- is bonded in a 8-coordinate geometry to four equivalent Ni1+ and four equivalent Sb3+ atoms. All Si–Sb bond lengths are 2.92 Å. Sb3+ is bonded in a distorted square co-planar geometry to four equivalent Si4- atoms.
DOI: 10.17188/1750130
title: Materials Data on CeTlTe2 by Materials Project

description: TlCeTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. There are four shorter (3.22 Å) and four longer (3.71 Å) Ce–Te bond lengths. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te2- atoms. All Tl–Te bond lengths are 3.48 Å. Te2- is bonded in a distorted body-centered cubic geometry to four equivalent Ce3+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1750131
title: Materials Data on H4C2SN4 by Materials Project

description: C2N4H4S crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four schembl10943191 molecules. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.35 Å) C–N bond length. The C–S bond length is 1.75 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a water-like geometry to one C4+ and one S2- atom. The N–S bond length is 1.67 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a water-like geometry to two C4+ atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a distorted L-shaped geometry to one C4+ and one N+2.50- atom.
DOI: 10.17188/1750132
title: Materials Data on Pr2AlSi by Materials Project

description: Pr2AlSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are two shorter (3.27 Å) and one longer (3.35 Å) Pr–Al bond lengths. All Pr–Si bond lengths are 3.16 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Pr–Al bond lengths are 3.17 Å. There are one shorter (3.28 Å) and two longer (3.32 Å) Pr–Si bond lengths. Al is bonded in a 2-coordinate geometry to seven Pr and two equivalent Si atoms. Both Al–Si bond lengths are 2.57 Å. Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Al atoms.
DOI: 10.17188/1750133
title: Materials Data on SrFe2(PO4)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: 10.17188/1750134
title: Materials Data on V2H6C8N2O13 by Materials Project

description: V2H6O13(C)4(C2N)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ch3nc molecules, sixteen methane molecules, and four V2H6O13 clusters. In each V2H6O13 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.03 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. There are six 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 linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.35 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.36 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.
DOI: 10.17188/1750135
title: Materials Data on Ba3GdIrRuO9 by Materials Project

description: Ba3GdRuIrO9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent IrO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one IrO6 octahedra, faces with three equivalent GdO6 octahedra, and faces with three equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.19 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, a faceface with one RuO6 octahedra, faces with three equivalent GdO6 octahedra, and faces with three equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent GdO6 octahedra, faces with three equivalent RuO6 octahedra, and faces with three equivalent IrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with three equivalent RuO6 octahedra, corners with three equivalent IrO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.24 Å) and three longer (2.27 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent GdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one IrO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ru–O bond lengths. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent GdO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (1.99 Å) and three longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Ru5+, and one Ir4+ atom to form a mixture of distorted corner and face-sharing OBa4IrRu octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Gd3+, and one Ir4+ atom.
DOI: 10.17188/1750136
title: Materials Data on Mn2V(PO5)2 by Materials Project

description: VMn2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–2.16 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–70°. There are a spread of Mn–O bond distances ranging from 2.02–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.73–2.26 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 a cornercorner with one VO6 octahedra and corners with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent VO6 octahedra and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Mn+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Mn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.50+ and one P5+ atom.