cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319601
title: Materials Data on Mg3Ti2O7 by Materials Project

description: Mg3Ti2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.69 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.49 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Ti4+ atom to form distorted corner-sharing OMg3Ti tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Ti4+ atoms to form distorted corner-sharing OMg2Ti2 tetrahedra.
DOI: 10.17188/1319602
title: Materials Data on YWO3 by Materials Project

description: YWO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with six equivalent WO5 trigonal bipyramids and edges with six equivalent YO6 octahedra. All Y–O bond lengths are 2.32 Å. W3+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with six equivalent YO6 octahedra and corners with six equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.08 Å) and two longer (2.15 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one W3+ atom to form a mixture of edge and corner-sharing OY3W tetrahedra.
DOI: 10.17188/1319603
title: Materials Data on Mo3O8 by Materials Project

description: Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Mo3O8 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Mo+5.33+ sites. In the first Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mo–O bond length. In the second Mo+5.33+ site, Mo+5.33+ is bonded to six O2- atoms to form distorted edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.92–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Mo+5.33+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+5.33+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Mo+5.33+ atoms.
DOI: 10.17188/1319604
title: Materials Data on MnAlO3 by Materials Project

description: MnAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There is three shorter (1.87 Å) and two longer (2.00 Å) Mn–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to one Mn3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OMnAl3 tetrahedra.
DOI: 10.17188/1319605
title: Materials Data on Ca2Ni3O8 by Materials Project

description: Ca2Ni3O8 is Pyrite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven NiO6 octahedra, edges with three NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ca–O bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There is four shorter (1.88 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four NiO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ni–O bond distances ranging from 1.86–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Ni4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ni2 trigonal pyramids.
DOI: 10.17188/1319606
title: Materials Data on Mg3Sn2O7 by Materials Project

description: Mg3Sn2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.75 Å. Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Sn4+ atom to form corner-sharing OMg3Sn tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Sn4+ atoms to form distorted corner-sharing OMg2Sn2 tetrahedra.
DOI: 10.17188/1319607
title: Materials Data on Mg3Bi2O7 by Materials Project

description: Mg3Bi2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with eight equivalent BiO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 64–82°. There are two shorter (2.03 Å) and two longer (2.06 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.69 Å. Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with five equivalent BiO6 octahedra and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Bi–O bond distances ranging from 2.20–2.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and one Bi4+ atom to form distorted corner-sharing OMg3Bi tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Bi4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Bi4+ atoms.
DOI: 10.17188/1319608
title: Materials Data on Ca2Mo3O8 by Materials Project

description: Ca2Mo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven MoO6 octahedra, edges with three MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 7–53°. There are a spread of Ca–O bond distances ranging from 2.25–2.46 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.07 Å) and two longer (2.18 Å) Mo–O bond lengths. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four MoO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.03 Å) and two longer (2.12 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Mo4+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mo2 trigonal pyramids.
DOI: 10.17188/1319609
title: Materials Data on CaBe3Co2(SiO4)3 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319610
title: Materials Data on AlWO3 by Materials Project

description: WAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W3+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent WO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are three shorter (1.94 Å) and two longer (2.18 Å) W–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent WO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent W3+ atoms. In the second O2- site, O2- is bonded to one W3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3W tetrahedra.
DOI: 10.17188/1319611
title: Materials Data on Ti2Zn3O7 by Materials Project

description: Ti2Zn3O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ti–O bond distances ranging from 1.96–2.02 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Zn2+ atoms to form corner-sharing OTiZn3 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Zn2+ atoms to form distorted corner-sharing OTi2Zn2 tetrahedra.
DOI: 10.17188/1319612
title: Materials Data on AlCo3Se2ClO8 (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: 10.17188/1319613
title: Materials Data on YFeF5 by Materials Project

description: YFeF5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with two equivalent YF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Y–F bond distances ranging from 2.12–2.22 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with six equivalent YF6 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are two shorter (1.93 Å) and four longer (2.48 Å) Fe–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Y3+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Fe2+ atoms. The F–Y bond length is 2.20 Å. Both F–Fe bond lengths are 2.48 Å.
DOI: 10.17188/1319614
title: Materials Data on Mg2W3O8 by Materials Project

description: Mg2W3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.39 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are four shorter (2.09 Å) and two longer (2.22 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are four shorter (2.04 Å) and two longer (2.12 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Mg2+ and three W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two W4+ atoms to form a mixture of distorted corner and edge-sharing OMg2W2 tetrahedra.
DOI: 10.17188/1319615
title: Materials Data on Al2V2O7 by Materials Project

description: V2Al2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. V4+ is bonded to six equivalent O2- atoms to form distorted corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All V–O bond lengths are 1.93 Å. Al3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.06 Å) and six longer (2.22 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Al3+ atoms to form OAl4 tetrahedra that share corners with sixteen OAl4 tetrahedra and edges with six equivalent OAl2V2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent V4+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl2V2 tetrahedra.
DOI: 10.17188/1319616
title: Materials Data on CaTiS2 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: 10.17188/1319617
title: Materials Data on Ca(TiS2)8 (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: 10.17188/1319618
title: Materials Data on Ca(TiS2)2 (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: 10.17188/1319661
title: Materials Data on Ca7(TiS2)8 (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: 10.17188/1319662
title: Materials Data on Ca3(TiS2)8 (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: 10.17188/1319663
title: Materials Data on Ca5(TiS2)8 (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: 10.17188/1319664
title: Materials Data on Ca(TiS2)4 (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: 10.17188/1319665
title: Materials Data on Ca3(TiS2)4 (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: 10.17188/1319666
title: Materials Data on CaV4O10 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319667
title: Materials Data on V4ZnO10 by Materials Project

description: V4ZnO10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.61–2.08 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. Zn2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V+4.50+ and two equivalent Zn2+ atoms to form corner-sharing OV2Zn2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+4.50+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.50+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1319668
title: Materials Data on MgV4O10 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319669
title: Materials Data on CaV4O10 (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
DOI: 10.17188/1319670
title: Materials Data on MgV4O10 (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
DOI: 10.17188/1319671
title: Materials Data on V4ZnO10 (SG:38) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319672
title: Materials Data on Ti3AlO6 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: 10.17188/1319673
title: Materials Data on YSb (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: 10.17188/1319674
title: Materials Data on CaNiN (SG:131) 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: 10.17188/1319675
title: Materials Data on Ca3SbN (SG:221) 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