cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704437
title: Materials Data on Ag2S by Materials Project

description: Ag2S crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ag2S sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent S2- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Ag–S bond lengths. S2- is bonded in a distorted rectangular see-saw-like geometry to four Ag1+ atoms.
DOI: 10.17188/1704438
title: Materials Data on Li3MnV(PO4)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: 10.17188/1704439
title: Materials Data on Mn3O5F 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: 10.17188/1704440
title: Materials Data on Ca5Ni9P7 by Materials Project

description: Ca5Ni9P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form distorted CaP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with twelve NiP4 tetrahedra, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 2.87 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent P3- atoms to form distorted CaP6 pentagonal pyramids that share corners with twelve NiP4 tetrahedra, corners with six equivalent CaP5 trigonal bipyramids, edges with nine NiP4 tetrahedra, edges with three equivalent CaP5 trigonal bipyramids, and faces with two equivalent CaP6 pentagonal pyramids. All Ca–P bond lengths are 3.02 Å. In the third Ca2+ site, Ca2+ is bonded to five P3- atoms to form distorted CaP5 trigonal bipyramids that share corners with four CaP6 pentagonal pyramids, corners with eight NiP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with seven NiP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ca–P bond distances ranging from 2.71–2.76 Å. There are three inequivalent Ni+1.22+ sites. In the first Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with four equivalent CaP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with four NiP4 tetrahedra, and an edgeedge with one CaP5 trigonal bipyramid. There are a spread of Ni–P bond distances ranging from 2.23–2.35 Å. In the second Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent CaP6 pentagonal pyramids, corners with twelve NiP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, edges with three CaP6 pentagonal pyramids, edges with three NiP4 tetrahedra, and edges with two equivalent CaP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.17–2.71 Å. In the third Ni+1.22+ site, Ni+1.22+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four CaP6 pentagonal pyramids, corners with ten NiP4 tetrahedra, corners with two equivalent CaP5 trigonal bipyramids, an edgeedge with one CaP6 pentagonal pyramid, edges with three NiP4 tetrahedra, and edges with four equivalent CaP5 trigonal bipyramids. There are a spread of Ni–P bond distances ranging from 2.32–2.54 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Ca2+ and six Ni+1.22+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Ca2+ and five Ni+1.22+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Ca2+ and three equivalent Ni+1.22+ atoms.
DOI: 10.17188/1704441
title: Materials Data on Yb3Al by Materials Project

description: Yb3Al is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Yb and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing YbYb4Al4 tetrahedra. All Yb–Yb bond lengths are 3.39 Å. All Yb–Al bond lengths are 3.39 Å. In the second Yb site, Yb is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1704443
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.10 Å. In the second Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to seven Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.66 Å.
DOI: 10.17188/1704444
title: Materials Data on CsIn(Cu3O4)2 by Materials Project

description: CsIn(Cu3O4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cu2+ atoms to form CsCu12 cuboctahedra that share corners with twelve equivalent CsCu12 cuboctahedra and edges with twenty-four equivalent OInCu3 tetrahedra. All Cs–Cu bond lengths are 3.32 Å. Cu2+ is bonded in a square co-planar geometry to two equivalent Cs1+ and four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All In–O bond lengths are 2.32 Å. O2- is bonded to three equivalent Cu2+ and one In3+ atom to form distorted OInCu3 tetrahedra that share corners with ten equivalent OInCu3 tetrahedra, edges with three equivalent CsCu12 cuboctahedra, and edges with three equivalent OInCu3 tetrahedra.
DOI: 10.17188/1704446
title: Materials Data on RbSr2I5 by Materials Project

description: RbSr2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–4.08 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.62 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.28–3.54 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Rb1+ and two equivalent Sr2+ atoms to form distorted IRb2Sr2 trigonal pyramids that share corners with four equivalent IRb2Sr3 square pyramids, corners with four equivalent ISr4 tetrahedra, corners with two equivalent IRb2Sr3 trigonal bipyramids, corners with two equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, edges with two equivalent IRb2Sr3 trigonal bipyramids, and an edgeedge with one IRb2Sr2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sr2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted IRb2Sr3 trigonal bipyramids that share corners with four equivalent IRb2Sr3 square pyramids, corners with two equivalent ISr4 tetrahedra, corners with four equivalent IRb2Sr3 trigonal bipyramids, corners with two equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, edges with two equivalent ISr4 tetrahedra, edges with two equivalent IRb2Sr2 trigonal pyramids, and a faceface with one IRb2Sr3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted IRb2Sr3 square pyramids that share corners with four equivalent ISr4 tetrahedra, corners with four equivalent IRb2Sr3 trigonal bipyramids, corners with four equivalent IRb2Sr2 trigonal pyramids, edges with two equivalent IRb2Sr3 square pyramids, an edgeedge with one ISr4 tetrahedra, an edgeedge with one IRb2Sr3 trigonal bipyramid, an edgeedge with one IRb2Sr2 trigonal pyramid, and a faceface with one IRb2Sr3 trigonal bipyramid. In the fifth I1- site, I1- is bonded to four Sr2+ atoms to form distorted ISr4 tetrahedra that share corners with four equivalent IRb2Sr3 square pyramids, corners with two equivalent ISr4 tetrahedra, corners with two equivalent IRb2Sr3 trigonal bipyramids, corners with four equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, an edgeedge with one ISr4 tetrahedra, and edges with two equivalent IRb2Sr3 trigonal bipyramids.
DOI: 10.17188/1704447
title: Materials Data on CeGaAg by Materials Project

description: CeAgGa crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Ce–Ag bond lengths. There are two shorter (3.26 Å) and four longer (3.36 Å) Ce–Ga bond lengths. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. All Ce–Ag bond lengths are 3.30 Å. There are four shorter (3.15 Å) and two longer (3.26 Å) Ce–Ga bond lengths. Ag is bonded in a 10-coordinate geometry to six Ce, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 3.04 Å. There are two shorter (2.69 Å) and one longer (2.72 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six Ce, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.84 Å.
DOI: 10.17188/1704448
title: Materials Data on Na(CoO2)2 by Materials Project

description: NaCo2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–2.20 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Co+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Co3 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and three Co+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Co3 trigonal bipyramids.
DOI: 10.17188/1704449
title: Materials Data on Yb2(SiPt)3 by Materials Project

description: Yb2(PtSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Yb2(PtSi)3 ribbon oriented in the (0, 0, 1) direction. Yb3+ is bonded in a linear geometry to one Pt+0.67- and one Si+1.33- atom. The Yb–Pt bond length is 2.65 Å. The Yb–Si bond length is 2.84 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to one Yb3+ and one Si+1.33- atom. The Pt–Si bond length is 2.31 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted linear geometry to two equivalent Si+1.33- atoms. Both Pt–Si bond lengths are 2.37 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted linear geometry to one Yb3+ and one Pt+0.67- atom. In the second Si+1.33- site, Si+1.33- is bonded in a linear geometry to two equivalent Pt+0.67- atoms.
DOI: 10.17188/1704451
title: Materials Data on Rb(WO3)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: 10.17188/1704452
title: Materials Data on LiV4(PO4)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: 10.17188/1704454
title: Materials Data on Li13Mn3(SbO8)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: 10.17188/1704455
title: Materials Data on Ba3Se by Materials Project

description: Ba3Se is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Ba–Se bond lengths are 3.86 Å. Se is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing SeBa12 cuboctahedra.
DOI: 10.17188/1704456
title: Materials Data on Mn3OF5 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: 10.17188/1704457
title: Materials Data on Li2VCrO4 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: 10.17188/1704458
title: Materials Data on Li(FeO2)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: 10.17188/1704459
title: Materials Data on FeHO2 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: 10.17188/1704460
title: Materials Data on Ti6Zn2C by Materials Project

description: Ti6Zn2C crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a square co-planar geometry to eight equivalent Ti and four equivalent C atoms. All Ti–Ti bond lengths are 2.65 Å. All Ti–C bond lengths are 2.49 Å. In the second Ti site, Ti is bonded in a distorted linear geometry to two equivalent Zn atoms. Both Ti–Zn bond lengths are 2.68 Å. In the third Ti site, Ti is bonded in a 2-coordinate geometry to six Ti, two equivalent Zn, and two equivalent C atoms. All Ti–Ti bond lengths are 2.49 Å. Both Ti–Zn bond lengths are 2.90 Å. Both Ti–C bond lengths are 2.65 Å. Zn is bonded in a 5-coordinate geometry to five Ti atoms. C is bonded to twelve Ti atoms to form a mixture of corner and face-sharing CTi12 cuboctahedra.
DOI: 10.17188/1704461
title: Materials Data on Li3Mn2CoO6 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: 10.17188/1704462
title: Materials Data on RhN5Cl3 by Materials Project

description: RhN4ClNCl2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four dichloramine molecules and four RhN4Cl ribbons oriented in the (1, 0, 0) direction. In each RhN4Cl ribbon, Rh4+ is bonded in a tetrahedral geometry to four N+0.20- atoms. There is two shorter (1.72 Å) and two longer (1.97 Å) Rh–N bond length. There are three inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one Rh4+ and one Cl1- atom. The N–Cl bond length is 1.59 Å. In the second N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Rh4+ atom. In the third N+0.20- site, N+0.20- is bonded in a single-bond geometry to one Rh4+ atom. Cl1- is bonded in a bent 120 degrees geometry to two equivalent N+0.20- atoms.
DOI: 10.17188/1704463
title: Materials Data on Cu3Rh by Materials Project

description: Cu3Rh is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rh is bonded to twelve Cu atoms to form RhCu12 cuboctahedra that share corners with four equivalent RhCu12 cuboctahedra, corners with eight equivalent CuCu8Rh4 cuboctahedra, edges with eight equivalent RhCu12 cuboctahedra, edges with sixteen equivalent CuCu8Rh4 cuboctahedra, faces with four equivalent RhCu12 cuboctahedra, and faces with fourteen CuCu8Rh4 cuboctahedra. There are eight shorter (2.60 Å) and four longer (2.63 Å) Rh–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Rh and eight Cu atoms to form distorted CuCu8Rh4 cuboctahedra that share corners with twelve equivalent CuCu8Rh4 cuboctahedra, edges with eight equivalent RhCu12 cuboctahedra, edges with sixteen CuCu8Rh4 cuboctahedra, faces with four equivalent RhCu12 cuboctahedra, and faces with fourteen CuCu8Rh4 cuboctahedra. There are four shorter (2.60 Å) and four longer (2.63 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Rh and eight equivalent Cu atoms to form CuCu8Rh4 cuboctahedra that share corners with four equivalent CuCu8Rh4 cuboctahedra, corners with eight equivalent RhCu12 cuboctahedra, edges with twenty-four CuCu8Rh4 cuboctahedra, faces with six equivalent RhCu12 cuboctahedra, and faces with twelve CuCu8Rh4 cuboctahedra.
DOI: 10.17188/1704464
title: Materials Data on CaVCuHO5 by Materials Project

description: CaVCuHO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.73 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent VO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.47 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one V5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, and two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Cu2+, and one H1+ atom.