cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321364
title: Materials Data on MgTiP2O7 by Materials Project

description: MgTiP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.47 Å. Ti2+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.10–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–57°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ti2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ti2+ and one P5+ atom.
DOI: 10.17188/1321365
title: Materials Data on Ca2AlMoO5 (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: 10.17188/1321366
title: Materials Data on MgAgAsO5 by Materials Project

description: MgAgAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.08 Å. Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.01–2.61 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.80 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Ag3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Ag3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Ag3+ atoms.
DOI: 10.17188/1321368
title: Materials Data on CaAgAsO5 by Materials Project

description: CaAgAsO5 crystallizes in the monoclinic P2_1 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 2.38–2.93 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 2.38–2.92 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. In the second Ag3+ site, Ag3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.00–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.71 Å) and one longer (1.82 Å) As–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Ag3+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ag3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Ag3+ atoms.
DOI: 10.17188/1321370
title: Materials Data on Zn(SnO2)2 (SG:8) 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: 10.17188/1321371
title: Materials Data on TiZnP2O7 by Materials Project

description: TiZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.03–2.17 Å. 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 2.10–2.48 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one P5+ atom.
DOI: 10.17188/1321372
title: Materials Data on CaVP2O7 (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: 10.17188/1321374
title: Materials Data on Mg(CuO2)2 by Materials Project

description: MgCu2O4 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is one shorter (1.98 Å) and three longer (1.99 Å) Mg–O bond length. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.
DOI: 10.17188/1321375
title: Materials Data on Zn(CuO2)2 by Materials Project

description: Zn(CuO2)2 is Spinel structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are four shorter (1.99 Å) and two longer (2.04 Å) Cu–O bond lengths. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Cu–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with twelve CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (1.99 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cu3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded to three Cu3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCu3 trigonal pyramids.
DOI: 10.17188/1321376
title: Materials Data on Zn(BiO2)2 (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: 10.17188/1321378
title: Materials Data on Ca2Nb2CoO8 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: 10.17188/1321381
title: Materials Data on Mg(AgO2)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: 10.17188/1321382
title: Materials Data on BaCa(AgO2)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: 10.17188/1321383
title: Materials Data on CaNi2O5 by Materials Project

description: CaNi2O5 crystallizes in the monoclinic Pm 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 2.27–2.51 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 2.28–2.53 Å. There are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–2.02 Å. In the second Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.84–2.02 Å. In the third Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.83–2.01 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing NiO5 trigonal bipyramids. There are a spread of Ni–O bond distances ranging from 1.83–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Ni4+ atoms to form corner-sharing OCa2Ni2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Ni4+ atoms to form corner-sharing OCa2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Ni4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.45 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Ni4+, and one O2- atom.
DOI: 10.17188/1321384
title: Materials Data on ZnAgAsO5 by Materials Project

description: AgZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ag3+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.05–2.63 Å. Zn2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Zn2+ atom.
DOI: 10.17188/1321386
title: Materials Data on Ca2Nb2CrO8 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: 10.17188/1321388
title: Materials Data on Ca(SnO2)2 (SG:74) 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: 10.17188/1321390
title: Materials Data on CaSnP2O7 by Materials Project

description: CaSnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent SnO6 octahedra, corners with five PO4 tetrahedra, edges with two equivalent SnO6 octahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–78°. There are a spread of Ca–O bond distances ranging from 2.38–2.65 Å. Sn2+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with six PO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Sn–O bond distances ranging from 2.30–2.71 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with three equivalent CaO7 pentagonal bipyramids, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Sn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1321392
title: Materials Data on Mg(SnO2)2 by Materials Project

description: Mg(SnO2)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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.40 Å) and two longer (2.45 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.08 Å) and four longer (2.22 Å) Sn–O bond lengths. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six SnO6 octahedra. There are four shorter (2.43 Å) and two longer (2.46 Å) Sn–O bond lengths. 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 Sn3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms.