cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321100
title: Materials Data on Y(WO2)2 by Materials Project

description: Y(WO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.52 Å. There are two inequivalent W+2.50+ sites. In the first W+2.50+ site, W+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) W–O bond lengths. In the second W+2.50+ site, W+2.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.17 Å) and two longer (2.18 Å) W–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two W+2.50+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two W+2.50+ atoms to form a mixture of edge and corner-sharing OY2W2 tetrahedra.
DOI: 10.17188/1321104
title: Materials Data on Ca(SbO2)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: 10.17188/1321105
title: Materials Data on Mg(SnO2)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: 10.6084/m9.figshare.13116809.v2
title: Gene catalogue and MAGs

description: Gene catalogue associated with MAGs generated as part of this study. <br>Four zip compressed files containing all MAGs generated as part of this study
DOI: 10.17188/1321106
title: Materials Data on Zn(AgO2)2 by Materials Project

description: Zn(AgO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent AgO6 octahedra. There are four shorter (2.22 Å) and two longer (2.23 Å) Ag–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–O bond lengths are 2.01 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ag3+ and one Zn2+ atom.
DOI: 10.17188/1321108
title: Materials Data on Zn(SbO2)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: 10.17188/1321109
title: Materials Data on Ca(BiO2)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: 10.17188/1321110
title: Materials Data on CaTiO2 (SG:2) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321111
title: Materials Data on CaSnO2 by Materials Project

description: CaSnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with four equivalent CaO5 trigonal bipyramids, an edgeedge with one CaO5 trigonal bipyramid, and faces with two equivalent CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent CaO6 pentagonal pyramids, an edgeedge with one CaO6 pentagonal pyramid, and edges with two equivalent CaO5 trigonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.40 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.06–2.43 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two Sn2+ atoms. In the third O2- site, O2- is bonded to three Ca2+ and one Sn2+ atom to form distorted OCa3Sn tetrahedra that share corners with four equivalent OCa4Sn square pyramids, corners with two equivalent OCa3Sn tetrahedra, and an edgeedge with one OCa4Sn square pyramid. In the fourth O2- site, O2- is bonded to four Ca2+ and one Sn2+ atom to form OCa4Sn square pyramids that share corners with four equivalent OCa3Sn tetrahedra, edges with two equivalent OCa4Sn square pyramids, and an edgeedge with one OCa3Sn tetrahedra.
DOI: 10.17188/1321112
title: Materials Data on Zn(CuO2)2 by Materials Project

description: Zn(CuO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu3+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 1.97 Å. O2- is bonded to three equivalent Cu3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnCu3 trigonal pyramids.
DOI: 10.17188/1321113
title: Materials Data on ZnBi2O5 by Materials Project

description: ZnBi2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.97–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. There are four inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.04–2.20 Å. In the second Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.66 Å. In the third Bi4+ site, Bi4+ is bonded to five O2- atoms to form distorted BiO5 trigonal bipyramids that share corners with two equivalent ZnO4 tetrahedra and corners with two equivalent BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.03–2.17 Å. In the fourth Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.60 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Bi4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Bi4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Bi4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Bi4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Bi4+ atom.
DOI: 10.17188/1321114
title: Materials Data on Mg(SbO2)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: 10.17188/1321115
title: Materials Data on Mg(BiO2)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: 10.17188/1321116
title: Materials Data on Ca(CuO2)2 by Materials Project

description: Ca2CuO2(CuO2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of three copper(ii) hydroxide molecules and one Ca2CuO2 cluster. In the Ca2CuO2 cluster, Ca2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ca–O bond length is 1.54 Å. Cu3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.57 Å. O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Cu3+ atom.
DOI: 10.17188/1321117
title: Materials Data on Zn(SnO2)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: 10.17188/1321118
title: Materials Data on Ca(AgO2)2 by Materials Project

description: Ca(AgO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ca–O bond lengths are 2.24 Å. Ag3+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent AgO6 octahedra. All Ag–O bond lengths are 2.23 Å. O2- is bonded to one Ca2+ and three equivalent Ag3+ atoms to form a mixture of distorted corner and edge-sharing OCaAg3 trigonal pyramids.
DOI: 10.17188/1321119
title: Materials Data on Zn(BiO2)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: 10.17188/1321120
title: Materials Data on Ca(SnO2)2 by Materials Project

description: Ca(SnO2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Ca–O bond lengths are 2.31 Å. Sn3+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.30 Å. O2- is bonded to one Ca2+ and three equivalent Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCaSn3 trigonal pyramids.
DOI: 10.17188/1321122
title: Materials Data on Ca2TeO5 by Materials Project

description: Ca2TeO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.95 Å. Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Te–O bond distances ranging from 1.87–2.04 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four Ca2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Te6+ atoms.
DOI: 10.17188/1321124
title: Materials Data on Mg3Mn2(Si2O7)2 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.6084/m9.figshare.13116809
title: Gene catalogue and MAGs

description: Gene catalogue associated with MAGs generated as part of this study. <br>Four zip compressed files containing all MAGs generated as part of this study
DOI: 10.17188/1321127
title: Materials Data on ZnSn2O5 by Materials Project

description: ZnSn2O5 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.91–2.28 Å. In the second 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 1.91–2.49 Å. There are four inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.97–2.20 Å. In the second Sn4+ site, Sn4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 1.96–2.22 Å. In the third Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.94–2.20 Å. In the fourth Sn4+ site, Sn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing SnO5 trigonal bipyramids. There are a spread of Sn–O bond distances ranging from 1.93–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sn4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sn4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn4+ atom.
DOI: 10.6084/m9.figshare.13116809.v3
title: Gene catalogue and MAGs

description: Gene catalogue associated with MAGs generated as part of this study. <br>Four zip compressed files containing all MAGs generated as part of this study
DOI: 10.17188/1321128
title: Materials Data on BaTi4ZnO8 (SG:162) 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: 10.17188/1321129
title: Materials Data on Nb2MoO8 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: 10.17188/1321130
title: Materials Data on Mg(MoO2)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: 10.17188/1321138
title: Materials Data on Nb2CrO8 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321139
title: Materials Data on MgBi2O5 (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: 10.17188/1321140
title: Materials Data on Zn3Si4(CuO7)2 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321141
title: Materials Data on Mg3Fe2(GeO4)3 by Materials Project

description: Mg3Fe2(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.28 Å) and four longer (2.41 Å) Mg–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Fe3+, and one Ge4+ atom.
DOI: 10.17188/1321142
title: Materials Data on Zn(MoO2)2 by Materials Project

description: Zn(MoO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent MoO6 octahedra. There are four shorter (2.18 Å) and two longer (2.19 Å) Mo–O bond lengths. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Zn–O bond lengths are 2.05 Å. O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mo3+ and one Zn2+ atom.
DOI: 10.17188/1321143
title: Materials Data on BaMgTi4O8 (SG:162) 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: 10.17188/1321144
title: Materials Data on Zn3Cr2(Si2O7)2 (SG:15) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1321145
title: Materials Data on Ca2TiAlO5 (SG:46) 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: 10.17188/1321146
title: Materials Data on BaMg(BiO2)4 (SG:162) 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: 10.17188/1321147
title: Materials Data on Zn(WO2)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: 10.17188/1321148
title: Materials Data on Mg(WO2)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: 10.17188/1321149
title: Materials Data on W2O5 by Materials Project

description: W2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. W5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–24°. There are a spread of W–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W5+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent W5+ atoms.