cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731322
title: Materials Data on YNi3Sn2 by Materials Project

description: YNi3Sn2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All Y–Ni bond lengths are 3.01 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (3.19 Å) and six longer (3.41 Å) Y–Ni bond lengths. All Y–Sn bond lengths are 3.21 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Y, two equivalent Ni, and four equivalent Sn atoms. Both Ni–Ni bond lengths are 2.61 Å. All Ni–Sn bond lengths are 2.57 Å. In the second Ni site, Ni is bonded to four equivalent Y, four equivalent Ni, and four equivalent Sn atoms to form a mixture of face and corner-sharing NiY4Ni4Sn4 cuboctahedra. All Ni–Sn bond lengths are 2.63 Å. Sn is bonded in a 12-coordinate geometry to two equivalent Y and six Ni atoms.
DOI: 10.17188/1731324
title: Materials Data on ThNi(N3O13)2 by Materials Project

description: Th(NO3)6NiO6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four water molecules, two NiO6 clusters, and two Th(NO3)6 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.82–1.86 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each Th(NO3)6 cluster, Th is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.54–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom.
DOI: 10.17188/1731325
title: Materials Data on Mg2VFe3S8 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: 10.17188/1731327
title: Materials Data on TiH8(OF2)3 by Materials Project

description: TiH8(OF2)3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two TiH8(OF2)3 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.81–1.95 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.26 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.63 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.68 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.51 Å. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.02 Å. The H–F bond length is 1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Ti4+ and two H1+ atoms.
DOI: 10.17188/1731328
title: Materials Data on Ba10V10O29 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: 10.17188/1731329
title: Materials Data on MgSi 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: 10.17188/1731330
title: Materials Data on NaLi5Mn2P2(CO7)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1731331
title: Materials Data on GaPH4NO5 by Materials Project

description: GaPO5NH4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one GaPO5 sheet oriented in the (0, 0, 1) direction. In the GaPO5 sheet, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent PO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.97 Å) and two longer (2.09 Å) Ga–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ga3+ and one P5+ atom.
DOI: 10.17188/1731332
title: Materials Data on Cr2CdN2 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: 10.17188/1731333
title: Materials Data on UCuSi by Materials Project

description: UCuSi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U3+ is bonded to six equivalent Si4- atoms to form a mixture of edge, corner, and face-sharing USi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All U–Si bond lengths are 3.10 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent U3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1731334
title: Materials Data on TmTlS2O9 by Materials Project

description: TmTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.27–2.47 Å. Tl3+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.34–2.73 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Tm3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tm3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Tm3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Tl3+, and one S6+ atom.
DOI: 10.17188/1731336
title: Materials Data on Li6V3P8O29 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: 10.17188/1731337
title: Materials Data on LiNiBO3 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: 10.17188/1731338
title: Materials Data on SrMg3 by Materials Project

description: SrMg3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form a mixture of edge, face, and corner-sharing SrSr6Mg6 cuboctahedra. All Sr–Sr bond lengths are 3.57 Å. All Sr–Mg bond lengths are 3.62 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to six equivalent Mg atoms. All Mg–Mg bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and three equivalent Mg atoms.
DOI: 10.17188/1731339
title: Materials Data on Cd3Ga5O12 by Materials Project

description: Cd3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Cd is bonded in a body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.39 Å) and four longer (2.51 Å) Cd–O bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–O bond lengths are 1.86 Å. In the second Ga site, Ga is bonded to six equivalent O atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.00 Å. O is bonded in a 4-coordinate geometry to two equivalent Cd and two Ga atoms.
DOI: 10.17188/1731340
title: Materials Data on Ti4Fe by Materials Project

description: FeTi4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Fe atoms. Both Ti–Ti bond lengths are 2.90 Å. Both Ti–Fe bond lengths are 2.40 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Ti atoms. There are two shorter (2.78 Å) and four longer (2.82 Å) Ti–Ti bond lengths. Fe is bonded in a distorted square co-planar geometry to four equivalent Ti atoms.
DOI: 10.17188/1731341
title: Materials Data on LiGa2Tc by Materials Project

description: LiTcGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiTcGa2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ga atoms. Both Li–Ga bond lengths are 2.66 Å. Tc is bonded in a linear geometry to two equivalent Ga atoms. Both Tc–Ga bond lengths are 2.46 Å. Ga is bonded in a linear geometry to one Li and one Tc atom.
DOI: 10.17188/1731342
title: Materials Data on Li2V3FeO8 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: 10.17188/1731343
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.00 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–2.90 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.06 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.06 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.43 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1731344
title: Materials Data on Hf10MnSb5 by Materials Project

description: Hf10MnSb5 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to one Mn and five Sb atoms. The Hf–Mn bond length is 2.84 Å. There are a spread of Hf–Sb bond distances ranging from 2.90–3.29 Å. In the second Hf site, Hf is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Hf–Sb bond lengths are 2.92 Å. Mn is bonded in a distorted q6 geometry to eight equivalent Hf and two equivalent Sb atoms. Both Mn–Sb bond lengths are 2.78 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Hf atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to eight equivalent Hf and two equivalent Mn atoms.
DOI: 10.17188/1731345
title: Materials Data on Nd2CoO4 by Materials Project

description: Nd2CoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.79 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.27 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing ONd4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Co2+ atom.
DOI: 10.17188/1731346
title: Materials Data on CrN2 by Materials Project

description: CrN2 is Keatite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.70 Å) and three longer (1.73 Å) Cr–N bond length. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.72–1.75 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is two shorter (1.72 Å) and two longer (1.73 Å) Cr–N bond length. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.69–1.75 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.71–1.75 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.74 Å) Cr–N bond length. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. All Cr–N bond lengths are 1.73 Å. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.
DOI: 10.17188/1731347
title: Materials Data on Tl2SCl2 by Materials Project

description: Tl2SCl2 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tl2SCl2 cluster. Tl2+ is bonded in a linear geometry to one S2- and one Cl1- atom. The Tl–S bond length is 2.50 Å. The Tl–Cl bond length is 2.51 Å. S2- is bonded in a linear geometry to two equivalent Tl2+ atoms. Cl1- is bonded in a single-bond geometry to one Tl2+ atom.
DOI: 10.17188/1731348
title: Materials Data on Ca2ZnAs2(H2O5)2 by Materials Project

description: Ca2ZnAs2(H2O5)2 crystallizes in the triclinic P-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 2.39–2.78 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, one As5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one As5+ atom.