cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318178
title: Materials Data on Ca3(CrN3)2 by Materials Project

description: Ca3(CrN3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.37–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–3.16 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.67–1.73 Å. In the second Cr6+ site, Cr6+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.64 Å) and two longer (1.73 Å) Cr–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a distorted square co-planar geometry to three Ca2+ and one Cr6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one Cr6+ atom to form distorted corner-sharing NCa4Cr square pyramids. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cr6+ atom. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Cr6+ atom. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Cr6+ atom.
DOI: 10.17188/1318179
title: Materials Data on CaCoO2 (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: 10.17188/1318180
title: Materials Data on BiOF by Materials Project

description: BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.56–2.63 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.38 Å. There are a spread of Bi–F bond distances ranging from 2.58–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra.
DOI: 10.17188/1318181
title: Materials Data on Co(SiO3)2 by Materials Project

description: Co(SiO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one Si4+ atom.
DOI: 10.17188/1318182
title: Materials Data on CaMnWO6 (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: 10.17188/1318183
title: Materials Data on Mg2Mn2(SiO4)3 (SG:142) 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: 10.17188/1318184
title: Materials Data on Ca2Cr2(SiO4)3 (SG:142) 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: 10.17188/1318186
title: Materials Data on MgCr2O5 (SG:59) 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: 10.17188/1318187
title: Materials Data on Ba2AlCr3O8 (SG:123) 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: 10.17188/1318188
title: Materials Data on FeS2 by Materials Project

description: FeS2 is trigonal omega-like structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.28 Å. S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe3+ atoms.
DOI: 10.17188/1318189
title: Materials Data on V4ZnS8 by Materials Project

description: V4ZnS8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.39 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three V+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318190
title: Materials Data on TiO2 by Materials Project

description: TiO2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a square co-planar geometry to four equivalent Ti4+ atoms.
DOI: 10.17188/1318191
title: Materials Data on CaNi2S5 by Materials Project

description: CaNi2S5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.11 Å. Ni4+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing NiS5 trigonal bipyramids. There are a spread of Ni–S bond distances ranging from 2.20–2.27 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+ and two equivalent Ni4+ atoms to form distorted corner-sharing SCa2Ni2 tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent Ni4+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one S2- atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1318195
title: Materials Data on CaCr2O4 (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: 10.17188/1318196
title: Materials Data on CaFe3P3O13 (SG:11) 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: 10.17188/1318197
title: Materials Data on Mn2AlO4 by Materials Project

description: Mn2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Mn–O bond lengths are 2.14 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There is one shorter (1.81 Å) and three longer (1.83 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Mn+2.50+ and one Al3+ atom.
DOI: 10.17188/1318198
title: Materials Data on AlV2O4 (SG:227) 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: 10.17188/1318199
title: Materials Data on Al(NiO2)2 (SG:227) 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: 10.17188/1318200
title: Materials Data on CoSe2 by Materials Project

description: CoSe2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Co–Se bond lengths. In the second Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are four shorter (2.36 Å) and two longer (2.37 Å) Co–Se bond lengths. In the third Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are five shorter (2.36 Å) and one longer (2.37 Å) Co–Se bond lengths. In the fourth Co4+ site, Co4+ is bonded to six Se2- atoms to form edge-sharing CoSe6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Co–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Co4+ atoms.
DOI: 10.17188/1318201
title: Materials Data on Ba2YW3O8 (SG:123) 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: 10.17188/1318202
title: Materials Data on BaZnFeF7 (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: 10.17188/1318203
title: Materials Data on AlCr2O4 by Materials Project

description: Cr2AlO4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.10 Å) and two longer (2.15 Å) Cr–O bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.10 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There is one shorter (1.80 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Cr+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Cr+2.50+ and one Al3+ atom.
DOI: 10.17188/1318204
title: Materials Data on WO3 by Materials Project

description: WO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two WO3 sheets oriented in the (0, 0, 1) direction. W6+ is bonded to five O2- atoms to form corner-sharing WO5 trigonal bipyramids. There is two shorter (1.81 Å) and three longer (2.05 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W6+ atoms.
DOI: 10.17188/1318205
title: Materials Data on WO2 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: 10.17188/1318206
title: Materials Data on Mg(VS2)4 by Materials Project

description: Mg(VS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mg–S bond lengths are 2.57 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six VS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All V–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318207
title: Materials Data on Ba2AlFe3O8 (SG:123) 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: 10.17188/1318208
title: Materials Data on Ca(CrS2)2 by Materials Project

description: Ca(CrS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.64 Å. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.45 Å. S2- is bonded to one Ca2+ and three equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing SCaCr3 tetrahedra.
DOI: 10.17188/1318209
title: Materials Data on CaTiO3 (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: 10.17188/1318210
title: Materials Data on Ca2FeN2 (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: 10.17188/1318211
title: Materials Data on Ba2AlW3O8 (SG:123) 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: 10.17188/1318212
title: Materials Data on Ba2Mn3O8 (SG:123) 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: 10.17188/1318213
title: Materials Data on TiO2 (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: 10.17188/1318214
title: Materials Data on YTi2O4 by Materials Project

description: YTi2O4 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (2.13 Å) and one longer (2.15 Å) Y–O bond lengths. There are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six TiO6 octahedra. There are four shorter (2.11 Å) and two longer (2.12 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent TiO6 octahedra. All Ti–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Ti+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYTi3 trigonal pyramids.
DOI: 10.17188/1318215
title: Materials Data on Ba2Sb3O7 (SG:25) 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