cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318855
title: Materials Data on Ca3Cr2(GeO4)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: 10.17188/1318856
title: Materials Data on Sr2AlGaFe2O7 (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: 10.17188/1318858
title: Materials Data on V3O7 by Materials Project

description: V3O7 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O7 sheets oriented in the (0, 1, 0) direction. there are two inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.61 Å) and four longer (2.02 Å) V–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom.
DOI: 10.17188/1318859
title: Materials Data on Mn2Nb4Zn3O16 (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: 10.17188/1318861
title: Materials Data on YCr2O4 by Materials Project

description: YCr2O4 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.13 Å) and three longer (2.18 Å) Y–O bond lengths. 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 YO4 tetrahedra and edges with six CrO6 octahedra. There are four shorter (2.11 Å) and two longer (2.17 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 YO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three equivalent Cr+2.50+ atoms to form a mixture of distorted edge and corner-sharing OYCr3 trigonal pyramids.
DOI: 10.17188/1318862
title: Materials Data on Ba2YW3O7 (SG:47) 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: 10.17188/1318863
title: Materials Data on Al5(NiO4)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: 10.17188/1318864
title: Materials Data on Ca3Co2(WO6)2 by Materials Project

description: Ca3Co2(WO6)2 crystallizes in the triclinic P1 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 2.35–2.74 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 2.33–2.59 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 2.35–2.75 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of W–O bond distances ranging from 1.87–2.04 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of W–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. There are a spread of Co–O bond distances ranging from 1.87–2.09 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Co–O bond distances ranging from 1.83–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co3+ atom. In the second O2- site, O2- is bonded to two Ca2+, one W6+, and one Co3+ atom to form distorted corner-sharing OCa2CoW trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one W6+, and one Co3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Co3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+, one W6+, and one Co3+ atom to form distorted corner-sharing OCa2CoW tetrahedra. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one W6+, and one Co3+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co3+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co3+ atom.
DOI: 10.17188/1318865
title: Materials Data on Al5(CoO4)3 (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: 10.17188/1318866
title: Materials Data on BaMn4O7 (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: 10.17188/1318867
title: Materials Data on CaV4O9 (SG:85) 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: 10.17188/1318868
title: Materials Data on YCr3Se2ClO8 (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: 10.17188/1318869
title: Materials Data on Ca(MoO3)2 (SG:31) 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: 10.17188/1318870
title: Materials Data on CaCr2O6 by Materials Project

description: CaCr2O6 crystallizes in the triclinic P1 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 2.31–2.67 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 2.32–2.66 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.68–2.29 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form distorted corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Cr–O bond distances ranging from 1.69–2.22 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Cr–O bond distances ranging from 1.79–2.09 Å. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Cr–O bond distances ranging from 1.79–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and two Cr5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and two Cr5+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and two Cr5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cr5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr5+ atoms.
DOI: 10.17188/1318871
title: Materials Data on Ca(FeS2)4 by Materials Project

description: Ca(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent S+1.50- atoms to form CaS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–S bond lengths are 2.63 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent CaS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Fe–S bond lengths are 2.22 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent CaS6 octahedra and edges with six FeS6 octahedra. There are two shorter (2.28 Å) and four longer (2.30 Å) Fe–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe+2.50+ atoms. In the second S+1.50- site, S+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe+2.50+ atoms.
DOI: 10.17188/1318872
title: Materials Data on CaCrP2O7 (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: 10.17188/1318873
title: Materials Data on TiO2 by Materials Project

description: TiO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two titanium dihydroxide molecules. Ti4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ti–O bond lengths are 1.71 Å. O2- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1318874
title: Materials Data on ZnFe2S5 by Materials Project

description: Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318875
title: Materials Data on Ba2AlNi3O7 (SG:47) 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: 10.17188/1318876
title: Materials Data on CaLa2SnO6 by Materials Project

description: CaLa2SnO6 is pyrite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–O bond lengths are 2.31 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.36 Å) and three longer (2.75 Å) La–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Sn–O bond lengths are 2.10 Å. O2- is bonded to one Ca2+, two equivalent La3+, and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCaLa2Sn trigonal pyramids.
DOI: 10.17188/1318877
title: Materials Data on Ca(TiN)2 by Materials Project

description: Ca(TiN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(TiN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. Ti2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both Ti–N bond lengths are 1.91 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Ti2+ atoms to form corner-sharing NCa2Ti2 tetrahedra.
DOI: 10.17188/1318878
title: Materials Data on Ca(SnN)2 by Materials Project

description: Ca(SnN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(SnN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.34 Å. Sn2+ is bonded in a water-like geometry to two equivalent N3- atoms. Both Sn–N bond lengths are 2.14 Å. N3- is bonded to two equivalent Ca2+ and two equivalent Sn2+ atoms to form corner-sharing NCa2Sn2 tetrahedra.
DOI: 10.17188/1318879
title: Materials Data on CaLa2FeO6 by Materials Project

description: CaLa2FeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent O atoms to form CaO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Ca–O bond lengths are 2.27 Å. La is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of La–O bond distances ranging from 2.40–3.07 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Fe–O bond lengths are 1.93 Å. O is bonded in a 4-coordinate geometry to one Ca, three equivalent La, and one Fe atom.
DOI: 10.17188/1318880
title: Materials Data on La2ZnFeO6 (SG:148) 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: 10.17188/1318881
title: Materials Data on CaLa2CrO6 by Materials Project

description: CaLa2CrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Ca–O bond lengths are 2.28 Å. La3+ is bonded in a 3-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.38 Å) and three longer (2.71 Å) La–O bond lengths. Cr4+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Cr–O bond lengths are 1.97 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Cr4+ atom.
DOI: 10.17188/1318882
title: Materials Data on Mg2CrSbO6 (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: 10.17188/1318883
title: Materials Data on MnZn2SbO6 (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: 10.17188/1318884
title: Materials Data on Mg2V3O8 (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: 10.17188/1318885
title: Materials Data on Ca(CuN)2 by Materials Project

description: Ca(CuN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(CuN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.41 Å. Cu2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.81 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1318887
title: Materials Data on Mg(CrN)2 by Materials Project

description: Mg(CrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(CrN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.24 Å. Cr2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.85 Å. N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr2+ atoms.