cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321453
title: Materials Data on P2WO7 by Materials Project

description: WP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one WO6 octahedra. There are a spread of W–O bond distances ranging from 2.01–2.22 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 WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W4+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one W4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W4+ and one P5+ atom.
DOI: 10.17188/1321455
title: Materials Data on Sn3(P2O7)2 (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: 10.17188/1321457
title: Materials Data on MgMnP2O7 (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: 10.17188/1321458
title: Materials Data on ZnSnP2O7 by Materials Project

description: ZnSnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one SnO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.08 Å. Sn2+ is bonded to five O2- atoms to form distorted SnO5 square pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO5 square pyramid. There are a spread of Sn–O bond distances ranging from 2.25–2.73 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 SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO5 square pyramids, a cornercorner with one PO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. 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 distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Sn2+, 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 single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1321459
title: Materials Data on MgNiAsO5 by Materials Project

description: MgNiAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.61 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–2.02 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–64°. There are a spread of As–O bond distances ranging from 1.70–1.73 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni3+ and one As5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Ni3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Ni3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Ni3+ atoms.
DOI: 10.17188/1321460
title: Materials Data on Ca2TiIrO6 by Materials Project

description: Ca2TiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Ir–O bond distances ranging from 2.01–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ir4+ atom to form distorted corner-sharing OCa2TiIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ir4+ atom.
DOI: 10.17188/1321461
title: Materials Data on Zn2SnIrO6 by Materials Project

description: IrZn2SnO6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ir–O bond distances ranging from 2.01–2.07 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.10 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sn–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ir4+, two equivalent Zn2+, and one Sn4+ atom to form distorted corner-sharing OZn2SnIr tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ir4+, one Zn2+, and one Sn4+ atom.
DOI: 10.17188/1321462
title: Materials Data on ZnP2WO7 by Materials Project

description: WZnP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one WO6 octahedra. There are a spread of W–O bond distances ranging from 2.13–2.28 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.74 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 WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. 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 WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–47°. 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 bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one W2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one W2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent W2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W2+ and one P5+ atom.
DOI: 10.17188/1321463
title: Materials Data on MoAsO5 by Materials Project

description: MoAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mo5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.64–1.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one As5+ atom.
DOI: 10.17188/1321465
title: Materials Data on Ca2CuIrO6 by Materials Project

description: Ca2IrCuO6 crystallizes in the monoclinic P2_1/c 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 2.31–2.71 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There is four shorter (1.96 Å) and two longer (1.97 Å) Ir–O bond length. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are two shorter (2.06 Å) and four longer (2.11 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ir5+, and one Cu3+ atom to form distorted corner-sharing OCa2CuIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ir5+, and one Cu3+ atom.
DOI: 10.17188/1321466
title: Materials Data on ZnCoP2O7 (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: 10.17188/1321467
title: Materials Data on CaSn3(P2O7)2 (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: 10.17188/1321468
title: Materials Data on MnZnP2O7 (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: 10.17188/1321469
title: Materials Data on MgNiP2O7 (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: 10.17188/1321470
title: Materials Data on CrAsO5 by Materials Project

description: CrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cr5+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.57–2.09 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CrO5 trigonal bipyramids. There are a spread of As–O bond distances ranging from 1.63–1.83 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cr5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr5+ and one As5+ atom.
DOI: 10.17188/1321471
title: Materials Data on VAsO5 by Materials Project

description: VOAsO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.86 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent VO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.64–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one As5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom.
DOI: 10.17188/1321472
title: Materials Data on TiZn2IrO6 by Materials Project

description: TiIrZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Ir–O bond distances ranging from 2.00–2.05 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OTiZn2Ir tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ir4+, and one Zn2+ atom.
DOI: 10.17188/1321473
title: Materials Data on Mg2SnIrO6 by Materials Project

description: Mg2IrSnO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.02 Å) and two longer (2.07 Å) Ir–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.08 Å) and two longer (2.15 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Ir4+, and one Sn4+ atom to form distorted corner-sharing OMg2SnIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ir4+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Ir4+, and one Sn4+ atom.
DOI: 10.17188/1321474
title: Materials Data on MgSbAsO5 by Materials Project

description: MgSbAsO5 crystallizes in the orthorhombic P2_12_12_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 1.96–2.53 Å. Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.84 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.69–1.77 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sb3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sb3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Sb3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1321475
title: Materials Data on CaCoAsO5 by Materials Project

description: CaCoAsO5 is Esseneite-like structured and 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 2.35–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.68 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.16 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–2.16 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Co3+, 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 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Co3+ atoms.
DOI: 10.17188/1321476
title: Materials Data on SnO2 by Materials Project

description: SnO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.09–2.15 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.
DOI: 10.17188/1321477
title: Materials Data on Sr2YMn2GaO7 (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