cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704107
title: Materials Data on Pu3Zn by Materials Project

description: Pu3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Zn atoms to form distorted PuPu8Zn4 cuboctahedra that share corners with four equivalent ZnPu12 cuboctahedra, corners with fourteen equivalent PuPu8Zn4 cuboctahedra, edges with six equivalent ZnPu12 cuboctahedra, edges with twelve equivalent PuPu8Zn4 cuboctahedra, faces with four equivalent ZnPu12 cuboctahedra, and faces with sixteen equivalent PuPu8Zn4 cuboctahedra. There are a spread of Pu–Pu bond distances ranging from 3.13–3.35 Å. There are two shorter (3.18 Å) and two longer (3.24 Å) Pu–Zn bond lengths. Zn is bonded to twelve equivalent Pu atoms to form ZnPu12 cuboctahedra that share corners with six equivalent ZnPu12 cuboctahedra, corners with twelve equivalent PuPu8Zn4 cuboctahedra, edges with eighteen equivalent PuPu8Zn4 cuboctahedra, faces with eight equivalent ZnPu12 cuboctahedra, and faces with twelve equivalent PuPu8Zn4 cuboctahedra.
DOI: 10.17188/1704108
title: Materials Data on IrS2Cl3O7 by Materials Project

description: IrSO4Cl3SO3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two sulfur trioxide molecules and two IrSO4Cl3 clusters. In each IrSO4Cl3 cluster, Ir5+ is bonded in a distorted trigonal bipyramidal geometry to two O2- and three Cl1- atoms. There is one shorter (1.78 Å) and one longer (2.18 Å) Ir–O bond length. There are one shorter (2.24 Å) and two longer (2.30 Å) Ir–Cl bond lengths. S6+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is one shorter (1.47 Å) and two longer (1.64 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ir5+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ir5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ atom.
DOI: 10.17188/1704109
title: Materials Data on Rb3YI6 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: 10.17188/1704110
title: Materials Data on CaFe(Si2O5)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: 10.17188/1704111
title: Materials Data on MgWO6 by Materials Project

description: MgWO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four equivalent WO4 tetrahedra and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.56 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–56°. There are a spread of W–O bond distances ranging from 1.77–1.88 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one W atom. In the second O site, O is bonded in a linear geometry to one Mg and one W atom. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1704112
title: Materials Data on ZrZn3F6 by Materials Project

description: (Zn)2ZnZrF6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn ribbon oriented in the (1, 0, 0) direction and one ZnZrF6 sheet oriented in the (0, 0, 1) direction. In the Zn ribbon, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.45 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Zn atoms. In the ZnZrF6 sheet, Zr is bonded to six F atoms to form ZrF6 octahedra that share corners with two equivalent ZnF6 octahedra and edges with two equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Zr–F bond distances ranging from 2.03–2.09 Å. Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with two equivalent ZrF6 octahedra and edges with two equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Zn–F bond distances ranging from 2.01–2.15 Å. There are three inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Zn atom. In the second F site, F is bonded in a linear geometry to one Zr and one Zn atom. In the third F site, F is bonded in a water-like geometry to one Zr and one Zn atom.
DOI: 10.17188/1704113
title: Materials Data on Mn2F7 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: 10.17188/1704114
title: Materials Data on Sr2NO6 by Materials Project

description: Sr2NO6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.64 Å) and three longer (2.75 Å) Sr–O bond lengths. N is bonded in a trigonal planar geometry to three equivalent O atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Sr and one N atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to four equivalent Sr atoms.
DOI: 10.17188/1704115
title: Materials Data on CuBi3PbS6 by Materials Project

description: CuPbBi3S6 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.40 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.80–3.31 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.61–3.23 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.75–3.44 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.49 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Cu1+ and four Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Pb2+ and four Bi3+ atoms to form distorted edge-sharing SBi4Pb square pyramids. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.
DOI: 10.17188/1704116
title: Materials Data on Fe3Ag(SnS4)2 by Materials Project

description: Fe3Ag(SnS4)2 is Spinel-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are two shorter (2.31 Å) and two longer (2.40 Å) Fe–S bond lengths. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.25–2.42 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent FeS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 43–72°. There are two shorter (2.47 Å) and two longer (2.52 Å) Ag–S bond lengths. Sn3+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent AgS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent FeS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.57–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two equivalent Sn3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sn3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+, one Ag1+, and two equivalent Sn3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Fe3+, one Ag1+, and one Sn3+ atom to form a mixture of distorted corner and edge-sharing SFe2AgSn trigonal pyramids.
DOI: 10.17188/1704117
title: Materials Data on Ba2ErReO6 by Materials Project

description: Ba2ErReO6 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 ErO6 octahedra, and faces with four equivalent ReO6 octahedra. All Ba–O bond lengths are 2.99 Å. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Er–O bond lengths are 2.22 Å. Re5+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ErO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Er3+, and one Re5+ atom.
DOI: 10.17188/1704118
title: Materials Data on BP2Pb2O9 by Materials Project

description: BPb2P2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.99 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.94 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P+4.50+ site, P+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three Pb3+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one B3+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one P+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one P+4.50+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P+4.50+ atom.
DOI: 10.17188/1704120
title: Materials Data on La2Mn3Cu9P7 by Materials Project

description: La2Mn3Cu9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with twelve CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 3.02 Å. In the second La3+ site, La3+ is bonded to six equivalent P3- atoms to form distorted LaP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent LaP6 pentagonal pyramids. All La–P bond lengths are 2.99 Å. Mn2+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Mn–P bond distances ranging from 2.41–2.74 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.38–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form distorted CuP4 tetrahedra that share corners with four LaP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, an edgeedge with one LaP6 pentagonal pyramid, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.47 Å. In the third Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent LaP6 pentagonal pyramids, corners with ten CuP4 tetrahedra, edges with three LaP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.39–2.48 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+, two equivalent Mn2+, and five Cu1+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent La3+, one Mn2+, and six Cu1+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Mn2+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1704121
title: Materials Data on U3P2Se by Materials Project

description: U3P2Se is Caswellsilverite-like structured and 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 to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.78 Å. Both U–Se bond lengths are 2.81 Å. In the second U site, U is bonded to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.76 Å) and two longer (2.81 Å) U–P bond lengths. Both U–Se bond lengths are 2.88 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with five equivalent SeU6 octahedra, and edges with seven equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with two equivalent SeU6 octahedra, and edges with ten equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1704122
title: Materials Data on Li2Fe(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: 10.17188/1704123
title: Materials Data on NaHg3 by Materials Project

description: NaHg3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Hg atoms to form a mixture of face and corner-sharing NaHg12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.36 Å) Na–Hg bond lengths. Hg is bonded in a see-saw-like geometry to four equivalent Na atoms.
DOI: 10.17188/1704124
title: Materials Data on La3FeW(SO2)3 by Materials Project

description: La3WFe(SO2)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to four equivalent S2- and six equivalent O2- atoms. There are a spread of La–S bond distances ranging from 3.04–3.20 Å. There are a spread of La–O bond distances ranging from 2.45–2.75 Å. W6+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All W–O bond lengths are 1.97 Å. Fe3+ is bonded to six equivalent S2- atoms to form face-sharing FeS6 octahedra. All Fe–S bond lengths are 2.45 Å. S2- is bonded in a 10-coordinate geometry to four equivalent La3+, two equivalent Fe3+, and four equivalent O2- atoms. There are two shorter (3.20 Å) and two longer (3.24 Å) S–O bond lengths. O2- is bonded in a 4-coordinate geometry to three equivalent La3+, one W6+, and two equivalent S2- atoms.
DOI: 10.17188/1704125
title: Materials Data on Rb2PtBr4O by Materials Project

description: Rb2PtOBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to one O2- and eight Br1- atoms. The Rb–O bond length is 2.95 Å. There are a spread of Rb–Br bond distances ranging from 3.56–3.74 Å. Pt4+ is bonded in a rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Pt–Br bond distances ranging from 2.44–2.46 Å. O2- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent Br1- atoms. Both O–Br bond lengths are 3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four equivalent Rb1+, one Pt4+, and one O2- atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Pt4+ atom. In the third Br1- site, Br1- is bonded to four equivalent Rb1+ and one Pt4+ atom to form distorted edge-sharing BrRb4Pt square pyramids.
DOI: 10.17188/1704126
title: Materials Data on Si7GeN10 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: 10.17188/1704127
title: Materials Data on Ce4Ni3Bi8 by Materials Project

description: Ce4Ni3Bi8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to two equivalent Ni and nine Bi atoms. Both Ce–Ni bond lengths are 3.12 Å. There are a spread of Ce–Bi bond distances ranging from 3.33–3.52 Å. In the second Ce site, Ce is bonded to four Ni and eight Bi atoms to form a mixture of distorted edge, corner, and face-sharing CeNi4Bi8 cuboctahedra. All Ce–Ni bond lengths are 3.15 Å. There are a spread of Ce–Bi bond distances ranging from 3.32–3.51 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.67 Å. In the third Ni site, Ni is bonded in a body-centered cubic geometry to four equivalent Ce and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.71 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.24 Å. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four Ce and four equivalent Bi atoms. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five equivalent Ce and two equivalent Ni atoms. In the fourth Bi site, Bi is bonded in a 9-coordinate geometry to four equivalent Ce and four Ni atoms.
DOI: 10.17188/1704128
title: Materials Data on DyMgAu by Materials Project

description: MgDyAu crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Au atoms. There are two shorter (2.78 Å) and two longer (2.94 Å) Mg–Au bond lengths. Dy is bonded in a 5-coordinate geometry to five Au atoms. There are four shorter (3.08 Å) and one longer (3.15 Å) Dy–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Dy atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Dy atoms.
DOI: 10.17188/1704129
title: Materials Data on Y(CuS)3 by Materials Project

description: Y(CuS)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent S2- atoms to form YS6 octahedra that share corners with twelve equivalent CuS4 tetrahedra, edges with three equivalent YS6 octahedra, and edges with six equivalent CuS4 tetrahedra. There are three shorter (2.74 Å) and three longer (2.75 Å) Y–S bond lengths. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent YS6 octahedra, corners with six equivalent CuS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with three equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Y3+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1704130
title: Materials Data on LiV2P5O16 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