cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746255
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. 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 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1746256
title: Materials Data on H9C2N5(ClO4)2 by Materials Project

description: C2N5H9(ClO4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nqwip molecules and four ClO4 clusters. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.
DOI: 10.17188/1746257
title: Materials Data on KLu(MoO4)2 by Materials Project

description: KLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.34 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.23–2.70 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Lu3+, and one Mo6+ atom.
DOI: 10.17188/1746258
title: Materials Data on Li3Mn(CuO3)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: 10.17188/1746259
title: Materials Data on KVBP2HO9 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: 10.17188/1746260
title: Materials Data on Ba2LiIO6 by Materials Project

description: LiBa2O6I is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded to six equivalent O atoms to form LiO6 octahedra that share corners with six equivalent IO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.24 Å. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent LiO6 octahedra, and faces with four equivalent IO6 octahedra. All Ba–O bond lengths are 2.94 Å. O is bonded to one Li, four equivalent Ba, and one I atom to form a mixture of distorted edge, face, and corner-sharing OBa4LiI octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent LiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1746261
title: Materials Data on Mn2SnC10(ClO5)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: 10.17188/1746263
title: Materials Data on HoSbMo2O9 by Materials Project

description: HoMo2SbO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.30 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Mo6+, and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sb3+ atom.
DOI: 10.17188/1746264
title: Materials Data on PmTm3 by Materials Project

description: Tm3Pm is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Pm atoms to form TmPm4Tm8 cuboctahedra that share corners with twelve equivalent TmPm4Tm8 cuboctahedra, edges with eight equivalent PmTm12 cuboctahedra, edges with sixteen equivalent TmPm4Tm8 cuboctahedra, faces with four equivalent PmTm12 cuboctahedra, and faces with fourteen equivalent TmPm4Tm8 cuboctahedra. All Tm–Tm bond lengths are 3.52 Å. All Tm–Pm bond lengths are 3.52 Å. Pm is bonded to twelve equivalent Tm atoms to form PmTm12 cuboctahedra that share corners with twelve equivalent PmTm12 cuboctahedra, edges with twenty-four equivalent TmPm4Tm8 cuboctahedra, faces with six equivalent PmTm12 cuboctahedra, and faces with twelve equivalent TmPm4Tm8 cuboctahedra.
DOI: 10.17188/1746266
title: Materials Data on KH2AuC4N4O by Materials Project

description: KAuC4N4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.88–3.31 Å. There are one shorter (2.90 Å) and one longer (2.98 Å) K–O bond lengths. Au3+ is bonded in a square co-planar geometry to four C2+ atoms. All Au–C bond lengths are 2.01 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Au3+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C2+ atom. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.
DOI: 10.17188/1746267
title: Materials Data on TeO6 by Materials Project

description: TeO6 crystallizes in the cubic Fd-3c space group. The structure is three-dimensional and consists of two TeO6 frameworks. Te is bonded in an octahedral geometry to six equivalent O atoms. All Te–O bond lengths are 2.25 Å. O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.36 Å.
DOI: 10.17188/1746268
title: Materials Data on LiFeP2O7 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: 10.17188/1746269
title: Materials Data on K3YCl6 by Materials Project

description: K3YCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.69 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.91 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.66 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.64–2.68 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.61–2.69 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four K1+ and one Y3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five K1+ and one Y3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Y3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Y3+ atom.
DOI: 10.17188/1746270
title: Materials Data on CdP14Pb by Materials Project

description: CdPbP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a rectangular see-saw-like geometry to four P+0.29- atoms. There are a spread of Cd–P bond distances ranging from 2.57–2.78 Å. Pb2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are a spread of Pb–P bond distances ranging from 2.94–3.02 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. Both P–P bond lengths are 2.21 Å. In the second P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.19–2.35 Å. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.21 Å. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.21 Å. In the sixth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdP2Pb tetrahedra. In the seventh P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the eighth P+0.29- site, P+0.29- is bonded to one Cd2+, one Pb2+, and two P+0.29- atoms to form distorted corner-sharing PCdP2Pb trigonal pyramids. In the ninth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms.
DOI: 10.17188/1746271
title: Materials Data on NaLi5Fe2P2(CO7)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: 10.17188/1746272
title: Materials Data on RbFe(SeO4)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: 10.17188/1746274
title: Materials Data on Y4Ga16Co3 by Materials Project

description: Y4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with eight equivalent YGa12 cuboctahedra, edges with two equivalent GaY4Ga8 cuboctahedra, faces with two equivalent GaY4Ga8 cuboctahedra, faces with five equivalent YGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Y–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.98 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.01 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.03 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent YGa12 cuboctahedra, a faceface with one GaY4Ga8 cuboctahedra, and faces with four equivalent YGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Co, and four Ga atoms.
DOI: 10.17188/1746275
title: Materials Data on GaAs by Materials Project

description: GaAs crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a single-bond geometry to one As3- atom. The Ga–As bond length is 2.75 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.35–2.48 Å. In the third Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are a spread of Ga–As bond distances ranging from 2.34–2.47 Å. In the fourth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.47 Å) Ga–As bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three As3- atoms. There are one shorter (2.43 Å) and two longer (2.48 Å) Ga–As bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in a distorted trigonal pyramidal geometry to four As3- atoms. There are a spread of Ga–As bond distances ranging from 2.44–2.51 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the second As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the third As3- site, As3- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth As3- site, As3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fifth As3- site, As3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth As3- site, As3- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1746276
title: Materials Data on NaV3P2O13 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: 10.17188/1746277
title: Materials Data on Nb2CuCS2 by Materials Project

description: Nb2CuCS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.23 Å. All Nb–S bond lengths are 2.61 Å. In the second Nb+3.50+ site, Nb+3.50+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge and corner-sharing NbC3S3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–C bond lengths are 2.26 Å. All Nb–S bond lengths are 2.54 Å. Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.32 Å) Cu–S bond lengths. C4- is bonded to six Nb+3.50+ atoms to form edge-sharing CNb6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb+3.50+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Nb+3.50+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1746278
title: Materials Data on Li4Nb3Cr5O16 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