cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318728
title: Materials Data on Ca3Fe2(WO6)2 (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: 10.17188/1318729
title: Materials Data on CrO2 (SG:166) 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: 10.17188/1318730
title: Materials Data on VO2 (SG:166) 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: 10.17188/1318731
title: Materials Data on CoO2 (SG:166) 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: 10.17188/1318732
title: Materials Data on P2WO7 (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: 10.17188/1318733
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three VO2 sheets oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. All V–O bond lengths are 1.97 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1318734
title: Materials Data on FeO2 (SG:166) 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: 10.17188/1318735
title: Materials Data on Ca5Mn2(NiO6)2 by Materials Project

description: Ca5Mn2(NiO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent MnO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.12–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Mn5+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded to three Ca2+, one Mn5+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OCa3MnNi trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Mn5+, and one Ni2+ atom.
DOI: 10.17188/1318737
title: Materials Data on CaFeReO6 by Materials Project

description: CaReFeO6 crystallizes in the monoclinic Pc 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 2.35–2.67 Å. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Re–O bond distances ranging from 1.86–1.96 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Re7+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Re7+, and one Fe3+ atom.
DOI: 10.17188/1318738
title: Materials Data on Mg3V2(BiO6)2 by Materials Project

description: Mg3V2(BiO6)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three VO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three VO4 tetrahedra and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent MgO5 square pyramids, corners with three VO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.08 Å. 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 MgO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.67–1.79 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO5 square pyramids and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.22 Å) and two longer (2.26 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the seventh O2- site, O2- is bonded to two Mg2+ and two Bi4+ atoms to form distorted edge-sharing OMg2Bi2 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Bi4+ atoms.
DOI: 10.17188/1318739
title: Materials Data on Si2NiO6 (SG:15) 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: 10.17188/1318741
title: Materials Data on AlFe3F15 (SG:12) 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: 10.17188/1318743
title: Materials Data on CaNiP2O7 (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: 10.17188/1318745
title: Materials Data on Cu2SnSe4 by Materials Project

description: Cu2SnSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.39 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.61 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one Sn4+ atom.
DOI: 10.17188/1318746
title: Materials Data on CrO3 by Materials Project

description: CrO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–2.23 Å. In the second Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.20 Å. In the third Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–2.18 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr6+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms.
DOI: 10.17188/1318747
title: Materials Data on Ca3Cr2(SiO4)3 (SG:230) 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: 10.17188/1318748
title: Materials Data on BaAlNi4O7 (SG:186) 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: 10.17188/1318749
title: Materials Data on Cu2GeSe4 by Materials Project

description: Cu2GeSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cu2+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Cu–Se bond lengths are 2.38 Å. Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with eight equivalent CuSe4 tetrahedra. All Ge–Se bond lengths are 2.41 Å. Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cu2+ and one Ge4+ atom.
DOI: 10.17188/1318750
title: Materials Data on Al4(FeO4)3 (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: 10.17188/1318751
title: Materials Data on YCoO3 (SG:62) 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: 10.17188/1318753
title: Materials Data on HoV2O6 by Materials Project

description: HoV2O6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.55 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of V–O bond distances ranging from 1.78–2.25 Å. In the second V+4.50+ site, V+4.50+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of V–O bond distances ranging from 1.77–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ho3+ and two V+4.50+ atoms.
DOI: 10.17188/1318754
title: Materials Data on BaCr4O7 (SG:186) 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: 10.17188/1318791
title: Materials Data on Ca(FeO2)2 by Materials Project

description: CaFe2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. All Ca–O bond lengths are 2.20 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.08 Å) and two longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.
DOI: 10.17188/1318792
title: Materials Data on Mn3AlF15 by Materials Project

description: Mn3AlF15 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one Mn3AlF15 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form edge-sharing MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.78–1.92 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one AlF4 tetrahedra and edges with two MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.75–1.99 Å. Al3+ is bonded to four F1- atoms to form AlF4 tetrahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Al–F bond distances ranging from 1.65–1.77 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the second F1- site, F1- is bonded in a 8-coordinate geometry to four F1- atoms. There are two shorter (2.54 Å) and two longer (2.69 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Mn4+ and one F1- atom. In the fifth F1- site, F1- is bonded in a water-like geometry to two Mn4+ atoms. In the sixth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn4+ and one F1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to one Mn4+ and one Al3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom.
DOI: 10.17188/1318793
title: Materials Data on CaVO3 by Materials Project

description: CaVO3 is Orthorhombic Perovskite structured and crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.72 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–1.99 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There is two shorter (1.91 Å) and four longer (1.98 Å) V–O bond length. In the third V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.92–2.02 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two V4+ atoms.
DOI: 10.17188/1318794
title: Materials Data on BaYV4O7 (SG:186) 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: 10.17188/1318796
title: Materials Data on Cr(SiO3)2 (SG:15) 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: 10.17188/1318797
title: Materials Data on CaMn4(SiO3)5 (SG: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: 10.17188/1318800
title: Materials Data on Ta2MnZnO8 (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: 10.17188/1318801
title: Materials Data on CaCr(Si2O5)2 (SG:130) 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: 10.17188/1318802
title: Materials Data on CaVBiO5 (SG:61) 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