cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1754900
title: Materials Data on LiVF5 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: 10.17188/1754901
title: Materials Data on LiFeO2 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: 10.17188/1754902
title: Materials Data on Ca(FeO2)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: 10.17188/1754903
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.95 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.22 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.18 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.23 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.63 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.74 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.55 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.46 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1754904
title: Materials Data on Cs2U(Si2O5)3 by Materials Project

description: Cs2U(Si2O5)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.32–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.24–2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one UO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one U4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cs1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one U4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+ and two Si4+ atoms.
DOI: 10.17188/1754905
title: Materials Data on SrSmCoO4 by Materials Project

description: SrSmCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.90–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Co3+ atoms to form distorted OSr2Sm2Co2 octahedra that share corners with fourteen OSr2Sm3Co octahedra, edges with two equivalent OSr2Sm2Co2 octahedra, and faces with eight OSr2Sm3Co octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to two equivalent Sr2+, three equivalent Sm3+, and one Co3+ atom to form distorted OSr2Sm3Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three equivalent Sr2+, two equivalent Sm3+, and one Co3+ atom to form distorted OSr3Sm2Co octahedra that share corners with seventeen OSr2Sm3Co octahedra, edges with eight OSr2Sm3Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1754906
title: Materials Data on Sn3O8 by Materials Project

description: Sn3O8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the second Sn site, Sn is bonded to six O atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are four shorter (2.05 Å) and two longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Sn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the third O site, O is bonded in a water-like geometry to two equivalent Sn atoms.
DOI: 10.17188/1754907
title: Materials Data on Li4NbCo3O8 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: 10.17188/1754908
title: Materials Data on TmGePd2 by Materials Project

description: TmPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Tm–Pd bond distances ranging from 3.03–3.13 Å. There are a spread of Tm–Ge bond distances ranging from 2.96–3.03 Å. Pd is bonded in a 7-coordinate geometry to four equivalent Tm and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.52–2.65 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Pd atoms.
DOI: 10.17188/1754909
title: Materials Data on SrNdAlO4 by Materials Project

description: SrNdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.68 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Al–O bond distances ranging from 1.89–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Nd3+, and one Al3+ atom to form distorted OSrNd4Al octahedra that share corners with seventeen OSr2Nd2Al2 octahedra, edges with eight OSrNd4Al octahedra, and faces with four equivalent OSr2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Nd3+, and one Al3+ atom to form distorted OSr4NdAl octahedra that share corners with seventeen OSr2Nd2Al2 octahedra, edges with eight OSrNd4Al octahedra, and faces with four equivalent OSr2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Al3+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Nd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°.
DOI: 10.17188/1754910
title: Materials Data on NbV3O8 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: 10.17188/1754911
title: Materials Data on Ba2NbVO6 by Materials Project

description: Ba2VNbO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent VO6 octahedra. All Ba–O bond lengths are 2.90 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Nb5+, and one V3+ atom.
DOI: 10.17188/1754912
title: Materials Data on Ni4Ru by Materials Project

description: RuNi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ru is bonded to six equivalent Ru and six equivalent Ni atoms to form RuNi6Ru6 cuboctahedra that share corners with six equivalent RuNi6Ru6 cuboctahedra, corners with six NiNi12 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve equivalent NiNi9Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.56 Å. All Ru–Ni bond lengths are 2.55 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Ru and nine Ni atoms to form NiNi9Ru3 cuboctahedra that share corners with twelve NiNi9Ru3 cuboctahedra, edges with six equivalent RuNi6Ru6 cuboctahedra, edges with eighteen NiNi9Ru3 cuboctahedra, faces with six equivalent RuNi6Ru6 cuboctahedra, and faces with twelve NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are six shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to twelve Ni atoms to form NiNi12 cuboctahedra that share corners with three equivalent RuNi6Ru6 cuboctahedra, corners with nine NiNi9Ru3 cuboctahedra, edges with three equivalent RuNi6Ru6 cuboctahedra, edges with twenty-one NiNi9Ru3 cuboctahedra, and faces with eighteen NiNi9Ru3 cuboctahedra. There are three shorter (2.48 Å) and six longer (2.56 Å) Ni–Ni bond lengths.
DOI: 10.17188/1754913
title: Materials Data on Er4Ni by Materials Project

description: Er4Ni is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Er4Ni clusters. Er is bonded in a single-bond geometry to one Ni atom. The Er–Ni bond length is 2.50 Å. Ni is bonded in a tetrahedral geometry to four equivalent Er atoms.
DOI: 10.17188/1754914
title: Materials Data on DyMg2W3S8 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: 10.17188/1754915
title: Materials Data on Dy2AlCo3 by Materials Project

description: Dy2Co3Al crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 9-coordinate geometry to four equivalent Dy, nine equivalent Co, and three equivalent Al atoms. There are one shorter (3.02 Å) and three longer (3.20 Å) Dy–Dy bond lengths. There are three shorter (2.82 Å) and six longer (3.07 Å) Dy–Co bond lengths. All Dy–Al bond lengths are 3.12 Å. Co is bonded to six equivalent Dy, four equivalent Co, and two equivalent Al atoms to form distorted CoDy6Al2Co4 cuboctahedra that share corners with four equivalent AlDy6Co6 cuboctahedra, corners with fourteen equivalent CoDy6Al2Co4 cuboctahedra, edges with six equivalent CoDy6Al2Co4 cuboctahedra, faces with six equivalent AlDy6Co6 cuboctahedra, and faces with twelve equivalent CoDy6Al2Co4 cuboctahedra. All Co–Co bond lengths are 2.67 Å. Both Co–Al bond lengths are 2.47 Å. Al is bonded to six equivalent Dy and six equivalent Co atoms to form distorted AlDy6Co6 cuboctahedra that share corners with six equivalent AlDy6Co6 cuboctahedra, corners with twelve equivalent CoDy6Al2Co4 cuboctahedra, edges with six equivalent AlDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy6Al2Co4 cuboctahedra.
DOI: 10.17188/1754916
title: Materials Data on TaTi(PO4)3 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: 10.17188/1754917
title: Materials Data on NaDyP2H2CO7 by Materials Project

description: NaDyCP2H2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.56 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.84 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form distorted corner-sharing PCO3 tetrahedra. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Dy3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Dy3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Dy3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and one Dy3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Dy3+, and one P5+ atom.
DOI: 10.17188/1754918
title: Materials Data on Sr3Mn2Cu2S2O5 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: 10.17188/1754919
title: Materials Data on Mg(IN)2 by Materials Project

description: Mg(NI)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Mg(NI)2 ribbons oriented in the (1, 0, 0) direction. Mg2+ is bonded to two equivalent N and four equivalent I1- atoms to form edge-sharing MgI4N2 octahedra. Both Mg–N bond lengths are 2.25 Å. All Mg–I bond lengths are 2.86 Å. N is bonded in a single-bond geometry to one Mg2+ atom. I1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms.
DOI: 10.17188/1754920
title: Materials Data on ZnCdAu2 by Materials Project

description: Au2CdZn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Au–Cd bond lengths are 2.98 Å. All Au–Zn bond lengths are 2.75 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Au atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1754921
title: Materials Data on Sr6Ti3FeO14 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: 10.17188/1754922
title: Materials Data on La2IrPt by Materials Project

description: La2IrPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2IrPt ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Ir and one Pt atom. The La–Ir bond length is 2.49 Å. The La–Pt bond length is 2.62 Å. Ir is bonded in a linear geometry to two equivalent La atoms. Pt is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1754924
title: Materials Data on KZn(PO3)3 by Materials Project

description: KZn(PO3)3 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.80 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zn–O bond lengths are 2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1754925
title: Materials Data on V2O5 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