cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1321508
title: Materials Data on Ca2NiWO6 by Materials Project

description: Ca2NiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.04 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ni–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+, one W6+, and one Ni2+ atom.
DOI: 10.17188/1321511
title: Materials Data on ReWO6 by Materials Project

description: WReO6 is High-temperature superconductor-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All W–O bond lengths are 1.94 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Re–O bond lengths are 1.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one W6+ and one Re6+ atom.
DOI: 10.17188/1321512
title: Materials Data on SbO2 by Materials Project

description: SbO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two SbO2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.07–2.28 Å. In the second Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.08–2.28 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.
DOI: 10.17188/1321513
title: Materials Data on MgMnAsO5 by Materials Project

description: MgMnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mg2+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.09 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.19 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ 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 trigonal planar geometry to one Mg2+, one Mn3+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1321515
title: Materials Data on Mg(BiO2)2 by Materials Project

description: Bi2MgO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six equivalent BiO5 square pyramids, an edgeedge with one BiO5 square pyramid, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.09–2.23 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six equivalent MgO5 square pyramids, an edgeedge with one MgO5 square pyramid, and edges with two equivalent BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.65 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Bi3+ atoms to form distorted corner-sharing OMgBi3 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and three Bi3+ atoms.
DOI: 10.17188/1321516
title: Materials Data on CaWO3 by Materials Project

description: CaWO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.89 Å. W4+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and two equivalent W4+ atoms to form distorted corner-sharing OCa3W2 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent W4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent W4+ atoms.
DOI: 10.17188/1321517
title: Materials Data on BiO2 by Materials Project

description: BiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Bi–O bond distances ranging from 2.09–2.24 Å. In the second Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.30–2.56 Å. In the third Bi site, Bi is bonded to six O atoms to form a mixture of distorted edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Bi–O bond distances ranging from 2.31–2.56 Å. In the fourth Bi site, Bi is bonded to six O atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.10–2.23 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Bi atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Bi atoms.
DOI: 10.17188/1321518
title: Materials Data on Ca2AlSnO5 (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: 10.17188/1321519
title: Materials Data on MnZnAsO5 by Materials Project

description: MnZnAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.88–2.11 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn3+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn3+ and one Zn2+ atom.
DOI: 10.17188/1321523
title: Materials Data on Mg2VIrO6 by Materials Project

description: Mg2VIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.65 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of V–O bond distances ranging from 1.90–1.96 Å. Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one V5+, and one Ir3+ atom to form distorted corner-sharing OMg2VIr trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one V5+, and one Ir3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mg2+, one V5+, and one Ir3+ atom.
DOI: 10.17188/1321524
title: Materials Data on Ca2VIrO6 by Materials Project

description: Ca2VIrO6 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 2.32–2.70 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is two shorter (1.91 Å) and four longer (1.93 Å) V–O bond length. Ir3+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.04 Å) and four longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one V5+, and one Ir3+ atom to form distorted corner-sharing OCa2VIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V5+, and one Ir3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one V5+, and one Ir3+ atom.
DOI: 10.17188/1321525
title: Materials Data on CrWO6 by Materials Project

description: WCrO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. W6+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.20–2.66 Å. Cr6+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.14–2.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one W6+ and two equivalent O2- atoms. There are one shorter (2.55 Å) and one longer (2.79 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two equivalent O2- atoms. There are one shorter (2.69 Å) and one longer (2.71 Å) O–O bond lengths. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+, one Cr6+, and two equivalent O2- atoms. There are one shorter (2.59 Å) and one longer (2.76 Å) O–O bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one W6+, one Cr6+, and eight O2- atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent O2- atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Cr6+ atom.
DOI: 10.17188/1321526
title: Materials Data on Mg2CrIrO6 by Materials Project

description: Mg2CrIrO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.68 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ir–O bond distances ranging from 1.97–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Cr3+, and one Ir5+ atom to form distorted corner-sharing OMg2CrIr trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mg2+, one Cr3+, and one Ir5+ atom.
DOI: 10.17188/1321527
title: Materials Data on Ca2TiWO6 by Materials Project

description: Ca2TiWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.55–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–3.06 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of W–O bond distances ranging from 2.02–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Ti4+, and one W4+ atom.
DOI: 10.17188/1321528
title: Materials Data on Ca2CuWO6 by Materials Project

description: Ca2WCuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.12 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 2.47–2.85 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cu–O bond distances ranging from 1.97–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one W6+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+, one W6+, and one Cu2+ atom.
DOI: 10.17188/1321529
title: Materials Data on Mg2FeIrO6 (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: 10.17188/1321530
title: Materials Data on Zn2IrWO6 by Materials Project

description: WIrZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of W–O bond distances ranging from 1.97–2.09 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of Ir–O bond distances ranging from 2.05–2.11 Å. Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one W4+, one Ir4+, and two equivalent Zn2+ atoms to form distorted corner-sharing OZn2IrW tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W4+, one Ir4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W4+, one Ir4+, and one Zn2+ atom.
DOI: 10.17188/1321531
title: Materials Data on Mg2MnIrO6 by Materials Project

description: Mg2MnIrO6 crystallizes in the monoclinic P2_1/c 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 2.04–2.48 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ir–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+, one Mn3+, and one Ir5+ atom to form distorted corner-sharing OMg2MnIr trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, one Mn3+, and one Ir5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+, one Mn3+, and one Ir5+ atom.