cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1695877
title: Materials Data on SrCaPbO4 by Materials Project

description: SrCaPbO4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.84 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.92 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.15 Å) and four longer (2.31 Å) Pb–O bond lengths. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.17 Å) and four longer (2.29 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form distorted OSr2Ca2Pb trigonal bipyramids that share corners with four equivalent OSr2Ca2Pb square pyramids, corners with five OSrCa2Pb2 trigonal bipyramids, edges with two equivalent OSr2Ca2Pb square pyramids, and edges with eight OSrCa2Pb2 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and one Pb4+ atom to form distorted OSr2Ca2Pb square pyramids that share a cornercorner with one OSr2Ca2Pb square pyramid, corners with eight OSrCa2Pb2 trigonal bipyramids, edges with two equivalent OSr2Ca2Pb square pyramids, and edges with eight OSrCa2Pb2 trigonal bipyramids. In the third O2- site, O2- is bonded to one Sr2+, two equivalent Ca2+, and two equivalent Pb4+ atoms to form distorted OSrCa2Pb2 trigonal bipyramids that share corners with two equivalent OSr2Ca2Pb square pyramids, corners with ten OSrCa2Pb2 trigonal bipyramids, edges with four equivalent OSr2Ca2Pb square pyramids, and edges with four OSrCa2Pb2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, one Ca2+, and two equivalent Pb4+ atoms to form distorted OSr2CaPb2 trigonal bipyramids that share corners with two equivalent OSr2Ca2Pb square pyramids, corners with ten OSrCa2Pb2 trigonal bipyramids, edges with two equivalent OSr2Ca2Pb square pyramids, and edges with six OSr2CaPb2 trigonal bipyramids.
DOI: 10.17188/1695878
title: Materials Data on CrIn3 by Materials Project

description: CrIn3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr is bonded to six equivalent In atoms to form distorted CrIn6 cuboctahedra that share corners with six equivalent InIn12 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, and edges with six equivalent InIn12 cuboctahedra. All Cr–In bond lengths are 2.80 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Cr and three equivalent In atoms. All In–In bond lengths are 3.49 Å. In the second In site, In is bonded to twelve In atoms to form distorted InIn12 cuboctahedra that share corners with six equivalent CrIn6 cuboctahedra, corners with six equivalent InIn12 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, edges with six equivalent InIn12 cuboctahedra, and faces with six equivalent InIn12 cuboctahedra. All In–In bond lengths are 3.11 Å. In the third In site, In is bonded in a 12-coordinate geometry to three equivalent Cr and three equivalent In atoms. All In–Cr bond lengths are 2.80 Å. All In–In bond lengths are 3.49 Å. In the fourth In site, In is bonded to sixteen In atoms to form distorted InIn16 cuboctahedra that share corners with six equivalent CrIn6 cuboctahedra, corners with six equivalent InIn16 cuboctahedra, edges with six equivalent CrIn6 cuboctahedra, edges with ten equivalent InIn16 cuboctahedra, and faces with sixteen equivalent InIn16 cuboctahedra. There are a spread of In–In bond distances ranging from 3.11–6.22 Å.
DOI: 10.17188/1695879
title: Materials Data on TaS3 by Materials Project

description: TaS3 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Ta5+ is bonded in a 9-coordinate geometry to nine S+1.67- atoms. There are a spread of Ta–S bond distances ranging from 2.49–2.79 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms.
DOI: 10.17188/1695880
title: Materials Data on H6AuC3NO by Materials Project

description: (AuCH3)2(Au2C4N3H3O2)2(CH3)4(C2H5O)2H2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two gold-on-carbon molecules; two hydrogen molecules; four methane molecules; two methane;methanol molecules; and one Au2C4N3H3O2 ribbon oriented in the (0, 1, 0) direction. In the Au2C4N3H3O2 ribbon, there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a distorted linear geometry to one C+1.33- and one N3- atom. The Au–C bond length is 1.76 Å. The Au–N bond length is 1.85 Å. In the second Au3+ site, Au3+ is bonded in a 6-coordinate geometry to two equivalent C+1.33-, three N3-, and one H1+ atom. There are one shorter (2.76 Å) and one longer (2.79 Å) Au–C bond lengths. There are a spread of Au–N bond distances ranging from 2.85–3.02 Å. The Au–H bond length is 2.40 Å. There are four inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a 4-coordinate geometry to one N3- and three H1+ atoms. The C–N bond length is 1.27 Å. There is one shorter (1.06 Å) and two longer (1.54 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The C–N bond length is 1.82 Å. The C–O bond length is 1.27 Å. In the third C+1.33- site, C+1.33- is bonded in a distorted single-bond geometry to one Au3+, one N3-, and one O2- atom. The C–N bond length is 2.11 Å. The C–O bond length is 1.84 Å. In the fourth C+1.33- site, C+1.33- is bonded in a single-bond geometry to two equivalent Au3+ and one N3- atom. The C–N bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Au3+ and one C+1.33- atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Au3+ and one C+1.33- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one Au3+ and two C+1.33- atoms. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Au3+ and one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33- atom.
DOI: 10.17188/1695881
title: Materials Data on FeIr by Materials Project

description: FeIr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Fe and six equivalent Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with twelve FeFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, edges with twelve equivalent IrFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with twelve equivalent IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the second Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with fifteen IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. In the third Fe site, Fe is bonded to six equivalent Fe and six Ir atoms to form distorted FeFe6Ir6 cuboctahedra that share corners with five equivalent IrFe6Ir10 cuboctahedra, corners with twelve FeFe6Ir6 cuboctahedra, edges with ten IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, faces with six equivalent FeFe6Ir6 cuboctahedra, and faces with fifteen IrFe6Ir6 cuboctahedra. All Fe–Fe bond lengths are 2.64 Å. All Fe–Ir bond lengths are 2.59 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to six Fe and six equivalent Ir atoms to form distorted IrFe6Ir6 cuboctahedra that share corners with twelve IrFe6Ir6 cuboctahedra, edges with twelve FeFe6Ir6 cuboctahedra, edges with twelve IrFe6Ir6 cuboctahedra, faces with six equivalent IrFe6Ir6 cuboctahedra, and faces with twelve FeFe6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.64 Å. In the second Ir site, Ir is bonded to six Fe and ten equivalent Ir atoms to form distorted IrFe6Ir10 cuboctahedra that share corners with ten FeFe6Ir6 cuboctahedra, corners with twelve IrFe6Ir6 cuboctahedra, edges with eight FeFe6Ir6 cuboctahedra, edges with sixteen IrFe6Ir6 cuboctahedra, faces with sixteen equivalent IrFe6Ir10 cuboctahedra, and faces with eighteen FeFe6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.64–5.28 Å.
DOI: 10.17188/1695882
title: Materials Data on Ni4O3 by Materials Project

description: Ni4O3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 2.08 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded to six equivalent O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.08 Å. O2- is bonded to six Ni+1.50+ atoms to form a mixture of corner and edge-sharing ONi6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1695883
title: Materials Data on Li2VO3F 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: 10.17188/1695884
title: Materials Data on SmH12(NO5)3 by Materials Project

description: SmN2H6O9NO3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two nitric acid molecules, six water molecules, and one SmN2H6O9 cluster. In the SmN2H6O9 cluster, Sm3+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sm–O bond distances ranging from 2.01–2.41 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.05–1.31 Å. In the second N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.09–1.76 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.74 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.86 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.06 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the sixth H1+ site, H1+ is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (0.90 Å) and one longer (1.55 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Sm3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sm3+ and one N5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+, one N5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1695885
title: Materials Data on TaBiO5 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: 10.17188/1695887
title: Materials Data on Hf9Mo4Se by Materials Project

description: Hf9Mo4Se crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Mo and one Se atom. Both Hf–Mo bond lengths are 2.93 Å. The Hf–Se bond length is 3.17 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Mo and one Se atom. There are a spread of Hf–Mo bond distances ranging from 2.86–3.10 Å. The Hf–Se bond length is 2.75 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to six equivalent Hf and six equivalent Mo atoms to form face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.73 Å. In the second Mo site, Mo is bonded in a 12-coordinate geometry to eight Hf and four Mo atoms. Both Mo–Mo bond lengths are 2.88 Å. Se is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1695888
title: Materials Data on K2HgAu by Materials Project

description: K2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two K2AuHg ribbons oriented in the (0, 1, 0) direction. K is bonded in a linear geometry to one Au and one Hg atom. The K–Au bond length is 3.07 Å. The K–Hg bond length is 3.65 Å. Au is bonded in a linear geometry to two equivalent K atoms. Hg is bonded in a linear geometry to two equivalent K atoms.
DOI: 10.17188/1695890
title: Materials Data on MnF3 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: 10.17188/1695891
title: Materials Data on NaNi4H9(CO5)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: 10.17188/1695892
title: Materials Data on Li7FeO6 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: 10.17188/1695893
title: Materials Data on Li5OsO6 by Materials Project

description: Li5OsO6 is Caswellsilverite-like structured and crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. All Li–O bond lengths are 2.09 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are four shorter (2.07 Å) and two longer (2.25 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.08–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent OsO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are four shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent OsO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent OsO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are two shorter (2.08 Å) and four longer (2.16 Å) Li–O bond lengths. Os7+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with six LiO6 octahedra and edges with twelve LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Os–O bond distances ranging from 1.90–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to five Li1+ and one Os7+ atom to form a mixture of edge and corner-sharing OLi5Os octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1695894
title: Materials Data on La3Te4Br by Materials Project

description: La3Te4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.32–3.41 Å. The La–Br bond length is 3.14 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Te2- and one Br1- atom. There are a spread of La–Te bond distances ranging from 3.31–3.37 Å. The La–Br bond length is 3.16 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to six Te2- and two equivalent Br1- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.40 Å. Both La–Br bond lengths are 3.08 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.65 Å. In the second Te2- site, Te2- is bonded to five La3+ atoms to form distorted edge-sharing TeLa5 trigonal bipyramids. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to five La3+ and two equivalent Br1- atoms. Both Te–Br bond lengths are 3.66 Å. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to five La3+ atoms. Br1- is bonded in a 4-coordinate geometry to four La3+ and four Te2- atoms.
DOI: 10.17188/1695895
title: Materials Data on LuBO3 by Materials Project

description: LuBO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.69 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Lu3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one B3+ atom.
DOI: 10.17188/1695896
title: Materials Data on GaAg(GeSe3)2 by Materials Project

description: AgGaGe2Se6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.67–2.97 Å. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.39–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GaSe4 tetrahedra and corners with two equivalent GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.37–2.45 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a water-like geometry to two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Ga3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one Ga3+ and one Ge4+ atom.
DOI: 10.17188/1695897
title: Materials Data on NbCr3(CuS4)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: 10.17188/1695899
title: Materials Data on FeSb(ClO)8 by Materials Project

description: FeCl2(O)4SbCl6(O2)2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one dichloroiron;tetrahydrate molecule, four water molecules, and one SbCl6 cluster. In the SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are two shorter (2.36 Å) and four longer (2.44 Å) Sb–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom.
DOI: 10.17188/1695901
title: Materials Data on VOF 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