cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286638
title: Materials Data on NiO2 (SG:71) 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: 10.17188/1286639
title: Materials Data on VO2 (SG:58) 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: 10.17188/1286640
title: Materials Data on MnO (SG:225) 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: 10.17188/1286641
title: Materials Data on MoO2 by Materials Project

description: MoO2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MoO2 sheet oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.15 Å) Mo–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1286642
title: Materials Data on VO by Materials Project

description: VO is Halite, Rock Salt structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 2.20 Å. O2- is bonded to six equivalent V2+ atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1286643
title: Materials Data on Cr3O by Materials Project

description: Cr3O is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Cr–O bond lengths are 2.16 Å. O is bonded to six equivalent Cr atoms to form corner-sharing OCr6 octahedra. The corner-sharing octahedral tilt angles are 48°.
DOI: 10.17188/1286644
title: Materials Data on Na2LiN by Materials Project

description: Na2LiN crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Na–N bond lengths are 2.59 Å. Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. N3- is bonded to six equivalent Na1+ and two equivalent Li1+ atoms to form a mixture of distorted corner and edge-sharing NNa6Li2 hexagonal bipyramids.
DOI: 10.17188/1286645
title: Materials Data on FeO2 by Materials Project

description: FeO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Fe is bonded to six equivalent O atoms to form edge-sharing FeO6 octahedra. There is two shorter (1.87 Å) and four longer (2.03 Å) Fe–O bond length. O is bonded in a distorted T-shaped geometry to three equivalent Fe atoms.
DOI: 10.17188/1286646
title: Materials Data on V2O3 (SG:167) 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: 10.17188/1286647
title: Materials Data on V3O5 by Materials Project

description: V3O5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one V3O5 sheet oriented in the (1, -1, 1) direction. there are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.34–2.21 Å. In the second V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.33 Å. In the third V+3.33+ site, V+3.33+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.54–2.21 Å. In the fourth V+3.33+ site, V+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.22–2.12 Å. In the fifth V+3.33+ site, V+3.33+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.59 Å. In the sixth V+3.33+ site, V+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.30–2.12 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three V+3.33+ atoms.
DOI: 10.17188/1286648
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.27 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.27 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–27°. There are a spread of V–O bond distances ranging from 1.73–2.06 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra.
DOI: 10.17188/1286649
title: Materials Data on CrO2 by Materials Project

description: CrO2 is Brookite-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two CrO2 sheets oriented in the (0, 0, 1) direction. Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.77–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1286650
title: Materials Data on VO2 by Materials Project

description: VO2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one VO2 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V4+ site, V4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms.
DOI: 10.17188/1286652
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one VO2 sheet oriented in the (0, 0, 1) direction. V4+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.89 Å) and four longer (2.02 Å) V–O bond length. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ atoms.
DOI: 10.17188/1286653
title: Materials Data on VO2 by Materials Project

description: VO2 is trigonal omega-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form edge-sharing VO6 octahedra. There is two shorter (1.90 Å) and four longer (2.01 Å) V–O bond length. O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms.
DOI: 10.17188/1286654
title: Materials Data on Ni3O4 (SG:65) 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: 10.17188/1286655
title: Materials Data on MoO2 by Materials Project

description: MoO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo4+ is bonded to six equivalent O2- atoms to form edge-sharing MoO6 octahedra. There are four shorter (2.07 Å) and two longer (2.13 Å) Mo–O bond lengths. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1286656
title: Materials Data on V8O by Materials Project

description: V8O crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to eight V atoms. There are a spread of V–V bond distances ranging from 2.54–2.70 Å. In the second V site, V is bonded in a single-bond geometry to four equivalent V and one O atom. The V–O bond length is 1.95 Å. In the third V site, V is bonded in an L-shaped geometry to four equivalent V and two equivalent O atoms. Both V–O bond lengths are 2.13 Å. O is bonded to six V atoms to form edge-sharing OV6 octahedra.
DOI: 10.17188/1286657
title: Materials Data on CoO2 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: 10.17188/1286658
title: Materials Data on Fe3O4 (SG:216) 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: 10.17188/1286659
title: Materials Data on ZrIr2 by Materials Project

description: ZrIr2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to twelve equivalent Ir atoms. All Zr–Ir bond lengths are 3.08 Å. Ir is bonded to six equivalent Zr and six equivalent Ir atoms to form a mixture of edge, face, and corner-sharing IrZr6Ir6 cuboctahedra. All Ir–Ir bond lengths are 2.63 Å.
DOI: 10.17188/1286660
title: Materials Data on Mn5O8 (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: 10.17188/1286661
title: Materials Data on VO2 by Materials Project

description: VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are seven inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–26°. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–26°. There are a spread of V–O bond distances ranging from 1.71–2.20 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of V–O bond distances ranging from 1.94–2.13 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. In the fifth V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.30 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are a spread of V–O bond distances ranging from 1.91–2.12 Å. In the seventh V4+ site, V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V4+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to four V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V4+ atoms.
DOI: 10.17188/1286662
title: Materials Data on CsUCuSe3 by Materials Project

description: CsUCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–3.92 Å. U4+ is bonded to six Se2- atoms to form USe6 octahedra that share corners with two equivalent USe6 octahedra, edges with two equivalent USe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.84 Å) and four longer (2.85 Å) U–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent USe6 octahedra. There are two shorter (2.45 Å) and two longer (2.52 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent U4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1286663
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: 10.17188/1286664
title: Materials Data on CsZrCuSe3 by Materials Project

description: CsZrCuSe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–3.80 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 octahedra, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.74 Å) and two longer (2.75 Å) Zr–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and edges with four equivalent ZrSe6 octahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two equivalent Zr4+, and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Zr4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1286666
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.75 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.11–2.35 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.17 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the third O2- site, O2- is bonded to five Fe+2.67+ atoms to form distorted OFe5 trigonal bipyramids that share corners with five OFe4 tetrahedra, corners with two equivalent OFe5 trigonal bipyramids, an edgeedge with one OFe4 tetrahedra, and edges with three OFe5 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra, corners with eight OFe5 trigonal bipyramids, and edges with two OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.67+ atoms to form distorted OFe4 tetrahedra that share corners with two equivalent OFe4 tetrahedra and corners with two OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to five Fe+2.67+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to five Fe+2.67+ atoms.
DOI: 10.17188/1286668
title: Materials Data on NiO2 (SG:164) 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: 10.17188/1286670
title: Materials Data on NiO (SG:225) 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: 10.17188/1286671
title: Materials Data on NiO2 (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