cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318537
title: Materials Data on MnZnP2O7 (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: 10.17188/1318538
title: Materials Data on Mg(NiO2)2 (SG:141) 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: 10.17188/1318539
title: Materials Data on Ca(FeO2)2 by Materials Project

description: CaFe2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.18 Å) and two longer (2.20 Å) Ca–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.09 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCaFe3 tetrahedra.
DOI: 10.17188/1318540
title: Materials Data on ZnNiP2O7 (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: 10.17188/1318541
title: Materials Data on MgTi2O4 by Materials Project

description: MgTi2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–9°. There are two shorter (2.05 Å) and four longer (2.20 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.14 Å) and four longer (2.22 Å) Mg–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.99–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six TiO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 2.02–2.10 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and three Ti3+ atoms to form a mixture of corner and edge-sharing OMg2Ti3 trigonal bipyramids.
DOI: 10.17188/1318542
title: Materials Data on ZnFeP2O7 (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: 10.17188/1318543
title: Materials Data on TiO2 by Materials Project

description: TiO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti4+ atoms.
DOI: 10.17188/1318544
title: Materials Data on Ti2ZnO4 by Materials Project

description: ZnTi2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.08 Å. In the third Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the fourth Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 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 two shorter (2.34 Å) and two longer (2.36 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the fifth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the sixth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the seventh O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Ti3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OTi3Zn2 trigonal bipyramids.
DOI: 10.17188/1318548
title: Materials Data on AlBi3Se2ClO8 (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: 10.17188/1318549
title: Materials Data on TiO2 by Materials Project

description: TiO2 is trigonal omega-like structured and crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of two TiO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms.
DOI: 10.17188/1318550
title: Materials Data on CaTi2O4 by Materials Project

description: CaTi2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.04–2.09 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ti3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ti3+ atoms.
DOI: 10.17188/1318551
title: Materials Data on CaTi2O4 by Materials Project

description: CaTi2O4 crystallizes in the orthorhombic Pmmn 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 six equivalent TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.28 Å) and four longer (2.40 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.34 Å) and four longer (2.42 Å) Ca–O bond lengths. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent CaO6 pentagonal pyramids, edges with six TiO6 octahedra, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with six TiO6 octahedra and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of Ti–O bond distances ranging from 2.01–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti3+ atoms. In the second O2- site, O2- is bonded to one Ca2+ and three Ti3+ atoms to form OCaTi3 trigonal pyramids that share corners with four equivalent OCa2Ti3 trigonal bipyramids, corners with three equivalent OCaTi3 trigonal pyramids, and edges with four equivalent OCa2Ti3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Ca2+ and three Ti3+ atoms to form OCa2Ti3 trigonal bipyramids that share corners with five equivalent OCa2Ti3 trigonal bipyramids, corners with two equivalent OCaTi3 trigonal pyramids, edges with four equivalent OCa2Ti3 trigonal bipyramids, and edges with two equivalent OCaTi3 trigonal pyramids.
DOI: 10.17188/1318552
title: Materials Data on YBi3Se2ClO8 (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: 10.17188/1318553
title: Materials Data on Ti2ZnO4 by Materials Project

description: ZnTi2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five ZnO6 pentagonal pyramids, edges with six TiO6 octahedra, an edgeedge with one ZnO6 pentagonal pyramid, and a faceface with one ZnO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the second Ti3+ site, Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent ZnO6 pentagonal pyramids, edges with six TiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. There are four shorter (2.03 Å) and two longer (2.10 Å) Ti–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent TiO6 octahedra, edges with six TiO6 octahedra, and edges with two equivalent ZnO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–11°. There are two shorter (2.05 Å) and four longer (2.24 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 pentagonal pyramids that share corners with twelve TiO6 octahedra, edges with two equivalent ZnO6 pentagonal pyramids, and faces with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.12 Å) and four longer (2.28 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ti3+ and one Zn2+ atom. In the third O2- site, O2- is bonded to three Ti3+ and two Zn2+ atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids.
DOI: 10.17188/1318555
title: Materials Data on Mg(NiO2)2 by Materials Project

description: Mg(NiO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. All Mg–O bond lengths are 1.99 Å. There are four inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.08 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.04 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.
DOI: 10.17188/1318556
title: Materials Data on CaMn2O5 by Materials Project

description: CaMn2O5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.68 Å. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.74–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Mn4+ atom.
DOI: 10.17188/1318557
title: Materials Data on Mn2ZnO5 by Materials Project

description: Mn2ZnO5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mn4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.79–1.99 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.29–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn4+ and two equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn4+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn4+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1318558
title: Materials Data on MgCr2O4 by Materials Project

description: MgCr2O4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six equivalent CrO6 octahedra, edges with six CrO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–16°. There are two shorter (2.07 Å) and four longer (2.27 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve CrO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are two shorter (2.10 Å) and four longer (2.26 Å) Mg–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six CrO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.10 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent MgO6 pentagonal pyramids, edges with six CrO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form OMgCr3 trigonal pyramids that share corners with four equivalent OMg2Cr3 trigonal bipyramids, corners with three equivalent OMgCr3 trigonal pyramids, and edges with four equivalent OMg2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Mg2+ and three Cr3+ atoms to form OMg2Cr3 trigonal bipyramids that share corners with five equivalent OMg2Cr3 trigonal bipyramids, corners with two equivalent OMgCr3 trigonal pyramids, edges with four equivalent OMg2Cr3 trigonal bipyramids, and edges with two equivalent OMgCr3 trigonal pyramids.
DOI: 10.17188/1318559
title: Materials Data on YSn3Se2ClO8 (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: 10.17188/1318560
title: Materials Data on Zn(CoO2)2 (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