cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1272308
title: Materials Data on NbCu3S4 by Materials Project

description: Cu3NbS4 is Sulvanite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share edges with six equivalent CuS4 tetrahedra. All Nb–S bond lengths are 2.34 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.38 Å. S2- is bonded to one Nb5+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SNbCu3 tetrahedra.
DOI: 10.17188/1272309
title: Materials Data on NbS3 by Materials Project

description: NbS3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.69 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight S+1.67- atoms. There are a spread of Nb–S bond distances ranging from 2.47–2.66 Å. There are six inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the second S+1.67- site, S+1.67- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing SNb4 trigonal pyramids. In the third S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.67- atom. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom. The S–S bond length is 2.02 Å. In the sixth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.67- atom.
DOI: 10.17188/1272310
title: Materials Data on K2S2O7 by Materials Project

description: K2S2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.45–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent S6+ atoms.
DOI: 10.17188/1272312
title: Materials Data on Mn2Sb2O7 (SG:152) 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: 10.7302/xec8-rz79
title: Computed tomography voxel dataset for ummz:herps:177463-LEIOPELMA HOCHSTETTERI-WholeBody
DOI: 10.17188/1272314
title: Materials Data on Na2Te4WO12 (SG:15) 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: 10.17188/1272315
title: Materials Data on Rb2Cr2O7 (SG: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: 10.17188/1272316
title: Materials Data on KVPbO4 (SG:62) 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: 10.17188/1272317
title: Materials Data on KLiCO3 by Materials Project

description: LiKCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. Li1+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.20 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent K1+, two equivalent Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one C4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Li1+, and one C4+ atom.
DOI: 10.17188/1272318
title: Materials Data on DyMnO3 (SG:185) 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: 10.17188/1272319
title: Materials Data on Ba6(NiO3)5 (SG:155) 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: 10.17188/1272320
title: Materials Data on Cr2P4O13 (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: 10.17188/1272321
title: Materials Data on ZnSiO3 by Materials Project

description: ZnSiO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.48 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.94 Å) and two longer (2.06 Å) Zn–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one Si4+ atom.
DOI: 10.17188/1272322
title: Materials Data on Cs3Mn4(PO3)12 (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: 10.17188/1272323
title: Materials Data on Nd(CoP)2 by Materials Project

description: NdCo2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Nd–P bond lengths are 3.05 Å. Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and four equivalent Co+1.50+ atoms.
DOI: 10.17188/1272324
title: Materials Data on VCdAgO4 (SG:62) 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: 10.17188/1272325
title: Materials Data on Rb3(Cu4S3)2 by Materials Project

description: Rb3(Cu4S3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.39 Å) and four longer (3.43 Å) Rb–S bond lengths. There are four inequivalent Cu+1.12+ sites. In the first Cu+1.12+ site, Cu+1.12+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.35 Å) Cu–S bond lengths. In the second Cu+1.12+ site, Cu+1.12+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Cu–S bond lengths. In the third Cu+1.12+ site, Cu+1.12+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.64 Å. In the fourth Cu+1.12+ site, Cu+1.12+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.86 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 9-coordinate geometry to three equivalent Rb1+ and six Cu+1.12+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Rb1+ and four Cu+1.12+ atoms.
DOI: 10.17188/1272326
title: Materials Data on Li4Mo5O17 (SG: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: 10.17188/1272327
title: Materials Data on Ag3CS(NO2)3 by Materials Project

description: Ag3CS(NO2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to one N+2.33+, one S2-, and six O2- atoms. The Ag–N bond length is 2.34 Å. The Ag–S bond length is 2.80 Å. There are a spread of Ag–O bond distances ranging from 2.46–2.93 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form distorted face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.76 Å. There are a spread of Ag–O bond distances ranging from 2.52–3.02 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to one N+2.33+, one S2-, and four O2- atoms. The Ag–N bond length is 2.25 Å. The Ag–S bond length is 2.94 Å. There are a spread of Ag–O bond distances ranging from 2.40–3.05 Å. In the fourth Ag1+ site, Ag1+ is bonded to two equivalent S2- and six O2- atoms to form face-sharing AgS2O6 hexagonal bipyramids. Both Ag–S bond lengths are 2.59 Å. There are a spread of Ag–O bond distances ranging from 2.77–2.96 Å. C4+ is bonded in a distorted linear geometry to one N+2.33+ and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to two Ag1+ and one C4+ atom. In the third N+2.33+ site, N+2.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. S2- is bonded in a 2-coordinate geometry to four Ag1+, one C4+, and one O2- atom. The S–O bond length is 3.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+, one N+2.33+, and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ag1+ and one N+2.33+ atom.
DOI: 10.17188/1272328
title: Materials Data on CaSO4 by Materials Project

description: CaSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one S6+ atom.
DOI: 10.17188/1272329
title: Materials Data on Cs2PbO2 by Materials Project

description: Cs2PbO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.04 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.32 Å. In the third Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted edge-sharing CsO5 square pyramids. There are a spread of Cs–O bond distances ranging from 3.02–3.22 Å. In the fourth Cs1+ site, Cs1+ is bonded to five O2- atoms to form distorted edge-sharing CsO5 trigonal bipyramids. There are a spread of Cs–O bond distances ranging from 2.96–3.30 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cs1+ and two equivalent Pb2+ atoms to form distorted OCs4Pb2 octahedra that share corners with three equivalent OCs3Pb2 trigonal bipyramids and edges with eight OCs4Pb2 octahedra. In the second O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted OCs5Pb octahedra that share corners with three equivalent OCs5Pb octahedra, edges with four OCs4Pb2 octahedra, and edges with three equivalent OCs3Pb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–20°. In the third O2- site, O2- is bonded to five Cs1+ and one Pb2+ atom to form distorted OCs5Pb octahedra that share corners with three equivalent OCs5Pb octahedra, a cornercorner with one OCs3Pb2 trigonal bipyramid, edges with seven OCs4Pb2 octahedra, and an edgeedge with one OCs3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–20°. In the fourth O2- site, O2- is bonded to three Cs1+ and two equivalent Pb2+ atoms to form distorted OCs3Pb2 trigonal bipyramids that share corners with four OCs4Pb2 octahedra, edges with four OCs5Pb octahedra, and an edgeedge with one OCs3Pb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–79°.
DOI: 10.17188/1272330
title: Materials Data on GePb3O5 by Materials Project

description: Pb3GeO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.64 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.72 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.60 Å) and two longer (2.71 Å) Pb–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Pb2+ atoms.
DOI: 10.17188/1272331
title: Materials Data on EuK3V2O8 (SG:11) 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: 10.17188/1272332
title: Materials Data on KEuSiS4 by Materials Project

description: KEuSiS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.65 Å. Eu3+ is bonded to seven S2- atoms to form distorted EuS7 pentagonal bipyramids that share corners with two equivalent EuS7 pentagonal bipyramids, a cornercorner with one SiS4 tetrahedra, edges with two equivalent EuS7 pentagonal bipyramids, and edges with three equivalent SiS4 tetrahedra. There are a spread of Eu–S bond distances ranging from 2.83–3.00 Å. Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share a cornercorner with one EuS7 pentagonal bipyramid and edges with three equivalent EuS7 pentagonal bipyramids. There are one shorter (2.11 Å) and three longer (2.14 Å) Si–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Eu3+, and one Si4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Eu3+, and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, two equivalent Eu3+, and one Si4+ atom.
DOI: 10.17188/1272333
title: Materials Data on SrCr2O4 (SG:59) 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: 10.17188/1272334
title: Materials Data on Mn3Ag2(P2O7)2 (SG: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: 10.17188/1272335
title: Materials Data on USeO6 by Materials Project

description: USeO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with four equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se6+ atom.