cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1750163
title: Materials Data on Li2Ni3(P2O7)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: 10.17188/1750164
title: Materials Data on Li8Mn7Fe(BO3)8 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: 10.17188/1750165
title: Materials Data on InBi by Materials Project

description: InBi is Tetraauricupride structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. In is bonded to four equivalent In and eight equivalent Bi atoms to form InIn4Bi8 cuboctahedra that share corners with twelve equivalent InIn4Bi8 cuboctahedra, edges with eight equivalent InIn4Bi8 cuboctahedra, edges with sixteen equivalent BiIn8Bi4 cuboctahedra, faces with eight equivalent BiIn8Bi4 cuboctahedra, and faces with ten equivalent InIn4Bi8 cuboctahedra. All In–In bond lengths are 3.44 Å. There are four shorter (3.53 Å) and four longer (3.57 Å) In–Bi bond lengths. Bi is bonded to eight equivalent In and four equivalent Bi atoms to form BiIn8Bi4 cuboctahedra that share corners with twelve equivalent BiIn8Bi4 cuboctahedra, edges with eight equivalent BiIn8Bi4 cuboctahedra, edges with sixteen equivalent InIn4Bi8 cuboctahedra, faces with eight equivalent InIn4Bi8 cuboctahedra, and faces with ten equivalent BiIn8Bi4 cuboctahedra. All Bi–Bi bond lengths are 3.44 Å.
DOI: 10.17188/1750166
title: Materials Data on GaPd3 by Materials Project

description: Pd3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form PdGa4Pd8 cuboctahedra that share corners with twelve equivalent PdGa4Pd8 cuboctahedra, edges with eight equivalent GaPd12 cuboctahedra, edges with sixteen equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent GaPd12 cuboctahedra, and faces with fourteen equivalent PdGa4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.78 Å. All Pd–Ga bond lengths are 2.78 Å. Ga is bonded to twelve equivalent Pd atoms to form GaPd12 cuboctahedra that share corners with twelve equivalent GaPd12 cuboctahedra, edges with twenty-four equivalent PdGa4Pd8 cuboctahedra, faces with six equivalent GaPd12 cuboctahedra, and faces with twelve equivalent PdGa4Pd8 cuboctahedra.
DOI: 10.17188/1750167
title: Materials Data on Yb3Al3Cr2O12 by Materials Project

description: Yb3Cr2Al3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Yb3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.49 Å) Yb–O bond lengths. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra. All Cr–O bond lengths are 1.93 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Al–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+, one Cr3+, and one Al3+ atom.
DOI: 10.17188/1750169
title: Materials Data on Na3MnO4 by Materials Project

description: Na3MnO4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted T-shaped geometry to three equivalent O atoms. All Na–O bond lengths are 2.33 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are one shorter (2.21 Å) and three longer (2.39 Å) Na–O bond lengths. In the third Na site, Na is bonded in a trigonal planar geometry to three equivalent O atoms. All Na–O bond lengths are 2.34 Å. Mn is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.69 Å) and three longer (1.73 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Na and one Mn atom. In the second O site, O is bonded in a 4-coordinate geometry to three Na and one Mn atom.
DOI: 10.17188/1750172
title: Materials Data on Li4Mn3O5F3 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: 10.17188/1750173
title: Materials Data on Li2SiNiO4 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: 10.17188/1750174
title: Materials Data on Sr4Ir3O10 by Materials Project

description: Sr4Ir3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.82 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr4Ir2 octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1750175
title: Materials Data on ZnFe2(SeO3)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: 10.17188/1750176
title: Materials Data on Sr2EuTa(CuO4)2 by Materials Project

description: Sr2EuTa(CuO4)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–3.21 Å. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.51 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ta–O bond distances ranging from 1.94–2.00 Å. Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TaO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.97 Å) and one longer (2.22 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ta5+, and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Eu3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Eu2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1750177
title: Materials Data on Mn4IrN4 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: 10.17188/1750178
title: Materials Data on FeCu6GeS8 by Materials Project

description: FeCu6GeS8 is Stannite-like structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.20 Å. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with eight equivalent CuS4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.30 Å) Cu–S bond lengths. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve equivalent CuS4 tetrahedra. All Ge–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cu+1.50+ and one Ge4+ atom to form corner-sharing SCu3Ge tetrahedra. In the second S2- site, S2- is bonded to one Fe3+ and three equivalent Cu+1.50+ atoms to form corner-sharing SFeCu3 tetrahedra.
DOI: 10.17188/1750179
title: Materials Data on Mg(ScS2)2 by Materials Project

description: Mg(ScS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to seven S2- atoms to form distorted MgS7 pentagonal bipyramids that share corners with eight ScS6 octahedra, edges with five ScS6 octahedra, edges with two equivalent MgS7 pentagonal bipyramids, and faces with two equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–65°. There are a spread of Mg–S bond distances ranging from 2.62–2.99 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with six ScS6 octahedra, and an edgeedge with one MgS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Sc–S bond distances ranging from 2.55–2.66 Å. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with three equivalent ScS6 octahedra, corners with four equivalent MgS7 pentagonal bipyramids, edges with four ScS6 octahedra, and edges with four equivalent MgS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Sc–S bond distances ranging from 2.56–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of corner and edge-sharing SMg3Sc2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sc3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Sc3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Mg2+ and three Sc3+ atoms to form SMg2Sc3 square pyramids that share corners with two equivalent SMg3Sc2 square pyramids and edges with five SMg2Sc3 square pyramids.
DOI: 10.17188/1750180
title: Materials Data on SmNiSb2 by Materials Project

description: SmNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.27 Å) and four longer (3.31 Å) Sm–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ni2+ atoms.
DOI: 10.17188/1750181
title: Materials Data on Li2InP2HO8 by Materials Project

description: Li2InP2HO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.52 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one In3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one In3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one In3+, and one P5+ atom.
DOI: 10.17188/1750182
title: Materials Data on PmPa by Materials Project

description: PaPm crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pa is bonded to six equivalent Pa and six equivalent Pm atoms to form PaPm6Pa6 cuboctahedra that share corners with eighteen equivalent PaPm6Pa6 cuboctahedra, edges with six equivalent PaPm6Pa6 cuboctahedra, edges with twelve equivalent PmPm6Pa6 cuboctahedra, faces with eight equivalent PaPm6Pa6 cuboctahedra, and faces with twelve equivalent PmPm6Pa6 cuboctahedra. All Pa–Pa bond lengths are 3.32 Å. All Pa–Pm bond lengths are 3.54 Å. Pm is bonded to six equivalent Pa and six equivalent Pm atoms to form PmPm6Pa6 cuboctahedra that share corners with eighteen equivalent PmPm6Pa6 cuboctahedra, edges with six equivalent PmPm6Pa6 cuboctahedra, edges with twelve equivalent PaPm6Pa6 cuboctahedra, faces with eight equivalent PmPm6Pa6 cuboctahedra, and faces with twelve equivalent PaPm6Pa6 cuboctahedra. All Pm–Pm bond lengths are 3.32 Å.
DOI: 10.17188/1750183
title: Materials Data on K2AgIrF6 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: 10.17188/1750184
title: Materials Data on NaBe3Al2Si6O19 by Materials Project

description: NaBe3Al2Si6O19 crystallizes in the hexagonal P6/mcc space group. The structure is three-dimensional. Na is bonded to eight O atoms to form NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids and edges with six equivalent SiO4 tetrahedra. There are two shorter (2.31 Å) and six longer (2.59 Å) Na–O bond lengths. Be is bonded to four equivalent O atoms to form distorted BeO4 trigonal pyramids that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. All Be–O bond lengths are 1.66 Å. Al is bonded to six equivalent O atoms to form AlO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with three equivalent BeO4 trigonal pyramids. All Al–O bond lengths are 1.93 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent BeO4 trigonal pyramids, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Be, one Al, and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1750185
title: Materials Data on H2CO2 by Materials Project

description: CH2O2 is beta-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four methanediol molecules. C2+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.32 Å) and one longer (1.35 Å) C–O bond length. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom.
DOI: 10.17188/1750186
title: Materials Data on Ti4Ru by Materials Project

description: Ti4Ru 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 2-coordinate geometry to two equivalent Ti and two equivalent Ru atoms. Both Ti–Ti bond lengths are 2.82 Å. Both Ti–Ru bond lengths are 2.53 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti atoms. There are two shorter (2.82 Å) and four longer (2.84 Å) Ti–Ti bond lengths. Ru is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1750192
title: Materials Data on CaSO6 by Materials Project

description: CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.
DOI: 10.17188/1750193
title: Materials Data on GaNCl4 by Materials Project

description: (GaCl4)2N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four ammonia molecules and four GaCl4 clusters. In each GaCl4 cluster, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.17188/1750194
title: Materials Data on Li2FePHO5 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: 10.17188/1750195
title: Materials Data on LiVSiO4 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