cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743258
title: Materials Data on K2Li3CoO4 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: 10.17188/1743259
title: Materials Data on Mg2Nb3Bi3O14 by Materials Project

description: Mg2Nb3Bi3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.97 Å) and six longer (2.67 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Mg–O bond lengths are 2.12 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OMgBi3 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, two equivalent Nb5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Nb5+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1743260
title: Materials Data on Hf2NiS4 by Materials Project

description: Hf2NiS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf is bonded to six S atoms to form HfS6 octahedra that share corners with six equivalent NiS6 octahedra, edges with six equivalent HfS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Hf–S bond distances ranging from 2.54–2.58 Å. Ni is bonded to six S atoms to form NiS6 octahedra that share corners with twelve equivalent HfS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent HfS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.39 Å) and four longer (2.46 Å) Ni–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a rectangular see-saw-like geometry to three equivalent Hf and one Ni atom. In the second S site, S is bonded to three equivalent Hf and two equivalent Ni atoms to form a mixture of distorted corner and edge-sharing SHf3Ni2 square pyramids.
DOI: 10.17188/1743261
title: Materials Data on Cs3Ac by Materials Project

description: Cs3Ac is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs is bonded to eight equivalent Cs and four equivalent Ac atoms to form CsCs8Ac4 cuboctahedra that share corners with twelve equivalent CsCs8Ac4 cuboctahedra, edges with eight equivalent AcCs12 cuboctahedra, edges with sixteen equivalent CsCs8Ac4 cuboctahedra, faces with four equivalent AcCs12 cuboctahedra, and faces with fourteen equivalent CsCs8Ac4 cuboctahedra. All Cs–Cs bond lengths are 4.92 Å. All Cs–Ac bond lengths are 4.92 Å. Ac is bonded to twelve equivalent Cs atoms to form AcCs12 cuboctahedra that share corners with twelve equivalent AcCs12 cuboctahedra, edges with twenty-four equivalent CsCs8Ac4 cuboctahedra, faces with six equivalent AcCs12 cuboctahedra, and faces with twelve equivalent CsCs8Ac4 cuboctahedra.
DOI: 10.17188/1743262
title: Materials Data on BaScO3 by Materials Project

description: BaScO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded to twelve equivalent O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. All Ba–O bond lengths are 2.98 Å. Sc is bonded to six equivalent O atoms to form ScO6 octahedra that share corners with six equivalent ScO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. O is bonded in a distorted linear geometry to four equivalent Ba and two equivalent Sc atoms.
DOI: 10.17188/1743263
title: Materials Data on Li4MnCo3(PO4)4 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: 10.17188/1743264
title: Materials Data on Li3V2(O2F)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: 10.17188/1743265
title: Materials Data on Ti3O8 by Materials Project

description: Ti3O8 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ti3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There is four shorter (1.93 Å) and two longer (2.02 Å) Ti–O bond length. In the second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ti atom. In the second O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the third O site, O is bonded in a distorted T-shaped geometry to three Ti atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ti atoms.
DOI: 10.17188/1743266
title: Materials Data on GaCuTe2 by Materials Project

description: CuGaTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded to six equivalent Te2- atoms to form CuTe6 octahedra that share corners with six equivalent GaTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–Te bond lengths are 2.79 Å. Ga3+ is bonded to six equivalent Te2- atoms to form GaTe6 octahedra that share corners with six equivalent CuTe6 octahedra, edges with six equivalent CuTe6 octahedra, and edges with six equivalent GaTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ga–Te bond lengths are 2.92 Å. Te2- is bonded to three equivalent Cu1+ and three equivalent Ga3+ atoms to form a mixture of edge and corner-sharing TeGa3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743267
title: Materials Data on Li2V3CoO8 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: 10.17188/1743268
title: Materials Data on Li2V2F7 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: 10.17188/1743269
title: Materials Data on Fe3H9S2O15 by Materials Project

description: Fe3H6(SO7)2H3O crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrogen hydrate molecules and three Fe3H6(SO7)2 sheets oriented in the (0, 0, 1) direction. In each Fe3H6(SO7)2 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Fe3+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one S6+ atom.
DOI: 10.17188/1743271
title: Materials Data on V2NiO7 by Materials Project

description: V2NiO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of V–O bond distances ranging from 1.69–1.81 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with five VO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.13 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ni4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Ni4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1743272
title: Materials Data on ZnH6 by Materials Project

description: ZnH2(H2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of eight hydrogen molecules and four zinc dihydride molecules.
DOI: 10.17188/1743273
title: Materials Data on VCrW2 by Materials Project

description: VW2Cr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VW2Cr ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent W atoms. Both V–W bond lengths are 2.16 Å. W is bonded in a linear geometry to one V and one Cr atom. The W–Cr bond length is 2.60 Å. Cr is bonded in a linear geometry to two equivalent W atoms.
DOI: 10.17188/1743274
title: Materials Data on Ca3Zn by Materials Project

description: Ca3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Zn atoms to form distorted CaCa8Zn4 cuboctahedra that share corners with twelve equivalent CaCa8Zn4 cuboctahedra, edges with eight equivalent ZnCa12 cuboctahedra, edges with sixteen equivalent CaCa8Zn4 cuboctahedra, faces with four equivalent ZnCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Zn4 cuboctahedra. All Ca–Ca bond lengths are 3.59 Å. All Ca–Zn bond lengths are 3.59 Å. Zn is bonded to twelve equivalent Ca atoms to form ZnCa12 cuboctahedra that share corners with twelve equivalent ZnCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Zn4 cuboctahedra, faces with six equivalent ZnCa12 cuboctahedra, and faces with twelve equivalent CaCa8Zn4 cuboctahedra.
DOI: 10.17188/1743276
title: Materials Data on Li3Co3(PO4)4 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: 10.17188/1743277
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mg2Sn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sn atoms. There are two shorter (3.17 Å) and one longer (3.29 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Sn atoms. There are two shorter (3.20 Å) and two longer (3.28 Å) Mg–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to seven Mg atoms.
DOI: 10.17188/1743278
title: Materials Data on Li2ZnGeS4 by Materials Project

description: Li2ZnGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.49 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the second S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra. In the third S2- site, S2- is bonded to two equivalent Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing SLi2ZnGe tetrahedra.
DOI: 10.17188/1743279
title: Materials Data on Ba3Lu2MoO9 by Materials Project

description: Ba3Lu2MoO9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent MoO6 octahedra, and faces with six equivalent LuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.03 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent MoO6 octahedra, and faces with five equivalent LuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.05 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with three equivalent LuO6 octahedra, corners with three equivalent MoO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.11 Å) and three longer (2.30 Å) Lu–O bond lengths. Mo6+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Mo–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Lu3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1743280
title: Materials Data on ZrGa2Co by Materials Project

description: ZrCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.76 Å) and one longer (3.06 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.82–3.06 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 2.85–3.34 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.89 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.68 Å. There are four shorter (2.95 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.59 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.52 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.
DOI: 10.17188/1743281
title: Materials Data on As14H6O31 by Materials Project

description: As14H6O31 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are six inequivalent As4+ sites. In the first As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the second As4+ site, As4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.83 Å) As–O bond length. In the third As4+ site, As4+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.87 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form distorted corner-sharing AsO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.80 Å) As–O bond length. In the fifth As4+ site, As4+ is bonded to five O2- atoms to form corner-sharing AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the sixth As4+ site, As4+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one AsO4 tetrahedra and corners with two equivalent AsO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.76–1.85 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two As4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one As4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two As4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As4+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one As4+ and one H1+ atom.