cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1283904
title: Materials Data on LiBi(PO3)4 by Materials Project

description: LiBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.69 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.53 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom.
DOI: 10.17188/1283905
title: Materials Data on Sn2P3O10 by Materials Project

description: Sn2P3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.05–2.45 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.59 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn+2.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one P5+ atom.
DOI: 10.17188/1283906
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.60 Å. Sn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.48–2.69 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1283908
title: Materials Data on LiBi(PO3)4 by Materials Project

description: LiBi(PO3)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are two shorter (1.96 Å) and two longer (2.24 Å) Li–O bond lengths. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.34 Å) and four longer (2.35 Å) Bi–O bond lengths. 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 BiO6 octahedra, corners with two equivalent PO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1283909
title: Materials Data on LiSb2(PO4)3 by Materials Project

description: LiSb2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two equivalent SbO6 octahedra. There are a spread of Li–O bond distances ranging from 1.84–1.96 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.10–2.62 Å. In the second Sb4+ site, Sb4+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and corners with two equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SbO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb4+, and one P5+ atom.
DOI: 10.17188/1283910
title: Materials Data on LiSn(PO3)3 by Materials Project

description: LiSn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.63 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and edges with three equivalent LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.39–2.54 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1283911
title: Materials Data on Tb4In20Ni11 (SG:12) 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: 10.17188/1283912
title: Materials Data on Cu2Se by Materials Project

description: Cu2Se crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+ and four Se2- atoms. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–Se bond distances ranging from 2.48–2.65 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.65 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.68 Å. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.42 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and four Se2- atoms to form distorted CuCu2Se4 tetrahedra that share corners with seven CuSe4 tetrahedra and edges with two equivalent CuCu2Se4 tetrahedra. Both Cu–Cu bond lengths are 2.50 Å. There are a spread of Cu–Se bond distances ranging from 2.45–2.60 Å. In the sixth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Cu–Se bond lengths. In the seventh Cu1+ site, Cu1+ is bonded in a 9-coordinate geometry to three Cu1+ and six Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.86–3.01 Å. In the eighth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the second Se2- site, Se2- is bonded to seven Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeCu7 hexagonal pyramids. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to nine Cu1+ atoms.
DOI: 10.17188/1283915
title: Materials Data on Li3Sb2(PO4)3 (SG:14) 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: 10.17188/1283917
title: Materials Data on MoCl4 (SG:13) 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: 10.17188/1283918
title: Materials Data on AgI by Materials Project

description: AgI is Zincblende, Sphalerite structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form corner-sharing AgI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. I1- is bonded to four equivalent Ag1+ atoms to form corner-sharing IAg4 tetrahedra.
DOI: 10.17188/1283919
title: Materials Data on CsO2 by Materials Project

description: CsO2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Cs is bonded to six equivalent O atoms to form CsO6 octahedra that share corners with eight equivalent CsO6 octahedra, corners with six equivalent OCs3O tetrahedra, and edges with two equivalent CsO6 octahedra. The corner-sharing octahedral tilt angles are 77°. There are two shorter (3.08 Å) and four longer (3.10 Å) Cs–O bond lengths. O is bonded to three equivalent Cs and one O atom to form OCs3O tetrahedra that share corners with three equivalent CsO6 octahedra, corners with thirteen equivalent OCs3O tetrahedra, and an edgeedge with one OCs3O tetrahedra. The corner-sharing octahedral tilt angles are 65°. The O–O bond length is 1.36 Å.
DOI: 10.17188/1283920
title: Materials Data on Gd2O3 by Materials Project

description: Gd2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.32 Å. O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.
DOI: 10.17188/1283921
title: Materials Data on Sn3P4 by Materials Project

description: Sn3P4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Sn3P4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four equivalent P3- atoms to form SnP4 tetrahedra that share corners with four equivalent SnP4 tetrahedra and corners with four equivalent PSn3P tetrahedra. There are two shorter (2.65 Å) and two longer (2.70 Å) Sn–P bond lengths. In the second Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Sn–P bond distances ranging from 2.69–2.80 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three Sn4+ and one P3- atom to form distorted corner-sharing PSn3P tetrahedra. The P–P bond length is 2.18 Å. In the second P3- site, P3- is bonded to three equivalent Sn4+ and one P3- atom to form PSn3P tetrahedra that share corners with two equivalent SnP4 tetrahedra and corners with nine PSn3P tetrahedra.
DOI: 10.17188/1283922
title: Materials Data on Bi4O5 by Materials Project

description: Bi4O5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.90 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, a cornercorner with one BiO4 trigonal pyramid, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.53 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share a cornercorner with one BiO5 square pyramid, corners with three equivalent BiO4 trigonal pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.27–2.45 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded to four O2- atoms to form distorted BiO4 trigonal pyramids that share corners with four BiO5 square pyramids and corners with two equivalent BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.42 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+2.50+ atoms.
DOI: 10.17188/1283924
title: Materials Data on HN by Materials Project

description: N3H2NH2(NH)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two ammonia molecules, two triazane molecules, and two triazane molecules.
DOI: 10.17188/1283926
title: Materials Data on InSb by Materials Project

description: InSb crystallizes in the monoclinic Cm space group. The structure is three-dimensional. In3+ is bonded to six equivalent Sb3- atoms to form distorted InSb6 octahedra that share corners with twelve equivalent SbIn6Sb2 hexagonal bipyramids, corners with six equivalent InSb6 octahedra, and edges with twelve equivalent InSb6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of In–Sb bond distances ranging from 3.08–3.42 Å. Sb3- is bonded to six equivalent In3+ and two equivalent Sb3- atoms to form distorted SbIn6Sb2 hexagonal bipyramids that share corners with eight equivalent SbIn6Sb2 hexagonal bipyramids, corners with twelve equivalent InSb6 octahedra, and edges with twelve equivalent SbIn6Sb2 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 59–121°. Both Sb–Sb bond lengths are 3.16 Å.
DOI: 10.17188/1283927
title: Materials Data on W2C (SG:58) 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