cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309128
title: Materials Data on Ni3OF5 (SG:1) 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: 10.17188/1309129
title: Materials Data on Fe10O9F11 (SG:6) 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: 10.17188/1309130
title: Materials Data on Li5V4(PO4)6 (SG:7) 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: 10.17188/1309131
title: Materials Data on Na14Co2O9 (SG:147) 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: 10.17188/1309132
title: Materials Data on V4O5F7 (SG:1) 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: 10.17188/1309133
title: Materials Data on Li3Fe9O5F11 (SG:1) 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: 10.17188/1309134
title: Materials Data on Fe10O9F11 (SG:38) 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: 10.17188/1309135
title: Materials Data on Fe10O9F11 (SG:1) 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: 10.17188/1309136
title: Materials Data on Li5Fe4(P2O7)4 (SG:1) 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: 10.17188/1309137
title: Materials Data on Li5Mn6(BO3)6 (SG:1) 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: 10.17188/1309138
title: Materials Data on Li5Mn2(PO4)3 (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: 10.17188/1309139
title: Materials Data on Li2Mn3(BO3)3 (SG:1) 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: 10.17188/1309140
title: Materials Data on LiV2OF5 (SG:5) 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: 10.17188/1309141
title: Materials Data on Li2AlCoO4 (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: 10.17188/1309142
title: Materials Data on Li7Mn4(P2O7)4 (SG:1) 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: 10.17188/1309143
title: Materials Data on Li4Fe3Sn2Sb3O16 (SG: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: 10.17188/1309144
title: Materials Data on ErSi2Rh3 by Materials Project

description: ErRh3Si2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to two equivalent Er, twelve Rh, and six equivalent Si atoms. Both Er–Er bond lengths are 3.63 Å. There are a spread of Er–Rh bond distances ranging from 3.07–3.57 Å. There are a spread of Er–Si bond distances ranging from 3.19–3.27 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to four equivalent Er and four equivalent Si atoms. There are two shorter (2.41 Å) and two longer (2.44 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Er and four equivalent Si atoms. All Rh–Si bond lengths are 2.46 Å. Si is bonded in a 6-coordinate geometry to three equivalent Er and six Rh atoms.
DOI: 10.17188/1309145
title: Materials Data on S(OF)2 by Materials Project

description: SO2F2 is Iron carbide-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four sulfuryl fluoride molecules. S6+ is bonded in a tetrahedral geometry to two equivalent O2- and two equivalent F1- atoms. Both S–O bond lengths are 1.42 Å. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S6+ atom. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1309146
title: Materials Data on Li4V3P8O29 (SG:9) 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: 10.17188/1309147
title: Materials Data on NdRhC2 by Materials Project

description: NdRhC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight equivalent C3- atoms. There are four shorter (2.80 Å) and four longer (2.87 Å) Nd–C bond lengths. Rh3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.11 Å) and two longer (2.17 Å) Rh–C bond lengths. C3- is bonded in a 7-coordinate geometry to four equivalent Nd3+, two equivalent Rh3+, and one C3- atom. The C–C bond length is 1.35 Å.
DOI: 10.17188/1309148
title: Materials Data on Na3AlAs2 by Materials Project

description: Na3AlAs2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 2.94–3.34 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. All Na–As bond lengths are 2.97 Å. Al3+ is bonded to four equivalent As3- atoms to form edge-sharing AlAs4 tetrahedra. All Al–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1309149
title: Materials Data on SmB4 by Materials Project

description: SmB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Sm–B bond distances ranging from 2.76–3.10 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Sm and five B atoms. There is one shorter (1.74 Å) and two longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Sm and three B atoms. The B–B bond length is 1.78 Å.
DOI: 10.17188/1309150
title: Materials Data on PdPtF6 by Materials Project

description: PtPdF6 is Upper Bainite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pt4+ is bonded to six equivalent F1- atoms to form PtF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Pt–F bond lengths are 1.98 Å. Pd2+ is bonded to six equivalent F1- atoms to form PdF6 octahedra that share corners with six equivalent PtF6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Pd–F bond lengths are 2.18 Å. F1- is bonded in a distorted bent 120 degrees geometry to one Pt4+ and one Pd2+ atom.
DOI: 10.17188/1309151
title: Materials Data on MgBe13 by Materials Project

description: MgBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms. All Mg–Be bond lengths are 2.97 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of corner and face-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.12 Å. In the second Be site, Be is bonded to two equivalent Mg and ten Be atoms to form distorted BeMg2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeMg2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.27 Å.
DOI: 10.17188/1309152
title: Materials Data on BaNpO3 by Materials Project

description: BaNpO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent NpO6 octahedra. All Ba–O bond lengths are 3.13 Å. Np4+ is bonded to six equivalent O2- atoms to form NpO6 octahedra that share corners with six equivalent NpO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Np–O bond lengths are 2.21 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Np4+ atoms.
DOI: 10.17188/1309153
title: Materials Data on SF6 by Materials Project

description: SF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two sulfur hexafluoride molecules. S6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All S–F bond lengths are 1.60 Å. F1- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1309154
title: Materials Data on CsK2Sc(PO4)2 by Materials Project

description: CsK2Sc(PO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent PO4 tetrahedra, and faces with two equivalent ScO6 octahedra. There are six shorter (3.29 Å) and six longer (3.30 Å) Cs–O bond lengths. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are one shorter (2.76 Å) and six longer (2.89 Å) K–O bond lengths. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Sc–O bond lengths are 2.12 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent K1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+, one K1+, and one P5+ atom.
DOI: 10.17188/1309155
title: Materials Data on Ag by Materials Project

description: Ag is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to twelve Ag atoms to form a mixture of corner, edge, and face-sharing AgAg12 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to twelve Ag atoms to form a mixture of corner, edge, and face-sharing AgAg12 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.
DOI: 10.17188/1309156
title: Materials Data on Ca4PtO6 by Materials Project

description: Ca4PtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Pt4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.06 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt4+ atom.
DOI: 10.17188/1309157
title: Materials Data on Ba3Zr2S7 by Materials Project

description: Ba3Zr2S7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.25–3.52 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.48 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–21°. There are a spread of Zr–S bond distances ranging from 2.53–2.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba2+ and one Zr4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Zr4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the fourth S2- site, S2- is bonded to four Ba2+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1309158
title: Materials Data on BaTbF6 by Materials Project

description: BaTbF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.69–2.89 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.34 Å) Tb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Tb4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1309159
title: Materials Data on Sc3GaC by Materials Project

description: Sc3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Sc–Ga bond lengths are 3.17 Å. Both Sc–C bond lengths are 2.24 Å. Ga is bonded to twelve equivalent Sc atoms to form GaSc12 cuboctahedra that share corners with twelve equivalent GaSc12 cuboctahedra, faces with six equivalent GaSc12 cuboctahedra, and faces with eight equivalent CSc6 octahedra. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent CSc6 octahedra and faces with eight equivalent GaSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1309160
title: Materials Data on Sc3InC by Materials Project

description: Sc3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent In and two equivalent C atoms. All Sc–In bond lengths are 3.22 Å. Both Sc–C bond lengths are 2.28 Å. In is bonded to twelve equivalent Sc atoms to form InSc12 cuboctahedra that share corners with twelve equivalent InSc12 cuboctahedra, faces with six equivalent InSc12 cuboctahedra, and faces with eight equivalent CSc6 octahedra. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent CSc6 octahedra and faces with eight equivalent InSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1309161
title: Materials Data on Ba(AgS)2 by Materials Project

description: Ba(AgS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent S2- atoms to form BaS6 octahedra that share corners with twelve equivalent AgS4 tetrahedra, edges with six equivalent BaS6 octahedra, and edges with six equivalent AgS4 tetrahedra. All Ba–S bond lengths are 3.16 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with six equivalent BaS6 octahedra, corners with six equivalent AgS4 tetrahedra, edges with three equivalent BaS6 octahedra, and edges with three equivalent AgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are one shorter (2.69 Å) and three longer (2.70 Å) Ag–S bond lengths. S2- is bonded to three equivalent Ba2+ and four equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing SBa3Ag4 pentagonal bipyramids.
DOI: 10.17188/1309162
title: Materials Data on TmAl2 by Materials Project

description: TmAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to four equivalent Tm and twelve equivalent Al atoms. All Tm–Tm bond lengths are 3.38 Å. All Tm–Al bond lengths are 3.23 Å. Al is bonded to six equivalent Tm and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlTm6Al6 cuboctahedra. All Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1309163
title: Materials Data on Ca(PRh)2 by Materials Project

description: CaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Ca–Rh bond lengths are 3.16 Å. All Ca–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Ca and four equivalent P atoms. All Rh–P bond lengths are 2.41 Å. P is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Rh, and one P atom. The P–P bond length is 2.26 Å.
DOI: 10.17188/1309164
title: Materials Data on Sr(PRh)2 by Materials Project

description: SrRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent P atoms. All Sr–P bond lengths are 3.27 Å. Rh is bonded to four equivalent P atoms to form a mixture of distorted edge and corner-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Rh atoms.
DOI: 10.17188/1309165
title: Materials Data on Eu(PRh)2 by Materials Project

description: Eu(RhP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent P atoms. All Eu–Rh bond lengths are 3.21 Å. All Eu–P bond lengths are 3.09 Å. Rh is bonded in a 12-coordinate geometry to four equivalent Eu, four equivalent Rh, and four equivalent P atoms. All Rh–Rh bond lengths are 2.86 Å. All Rh–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Rh, and one P atom. The P–P bond length is 2.30 Å.
DOI: 10.17188/1309166
title: Materials Data on Ba(PRh)2 by Materials Project

description: BaRh2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent P atoms. All Ba–P bond lengths are 3.40 Å. Rh is bonded to four equivalent P atoms to form a mixture of corner and edge-sharing RhP4 tetrahedra. All Rh–P bond lengths are 2.37 Å. P is bonded in a 8-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.
DOI: 10.17188/1309167
title: Materials Data on NaErSe2 by Materials Project

description: NaErSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Se2- atoms to form NaSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–Se bond lengths are 3.05 Å. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent NaSe6 octahedra, edges with six equivalent NaSe6 octahedra, and edges with six equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–Se bond lengths are 2.86 Å. Se2- is bonded to three equivalent Na1+ and three equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeNa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.