cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1475965
title: Materials Data on Eu2Ni2O5 by Materials Project

description: Eu2Ni2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ni–O bond distances ranging from 1.93–2.13 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Ni–O bond distances ranging from 1.95–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Ni2+ atoms to form corner-sharing OEu2Ni2 tetrahedra.
DOI: 10.17188/1475969
title: Materials Data on MgFeO3 by Materials Project

description: MgFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent O atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Mg–O bond lengths are 2.66 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to four equivalent Mg and two equivalent Fe atoms.
DOI: 10.17188/1475973
title: Materials Data on Sr3Ca(FeO3)4 by Materials Project

description: Sr3Ca(FeO3)4 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.76 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Sr–O bond lengths are 2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. There are eight shorter (2.72 Å) and four longer (2.75 Å) Ca–O bond lengths. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to four Sr and two equivalent Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFe2 octahedra, edges with four equivalent OSr4Fe2 octahedra, and faces with eight equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two equivalent Fe atoms.
DOI: 10.17188/1475976
title: Materials Data on Sm2Mn2O5 by Materials Project

description: Sm2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.09–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Mn2+ atoms to form distorted corner-sharing OSm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra.
DOI: 10.17188/1475988
title: Materials Data on La7SmV8O24 by Materials Project

description: SmLa7V8O24 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Sm–O bond lengths are 2.79 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All La–O bond lengths are 2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.80 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All La–O bond lengths are 2.79 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra, a faceface with one SmO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent V3+ atoms.
DOI: 10.17188/1475993
title: Materials Data on BaCoO3 by Materials Project

description: BaCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Ba–O bond lengths are 2.82 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Co4+ atoms.
DOI: 10.17188/1475998
title: Materials Data on RbVO3 by Materials Project

description: RbVO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent VO6 octahedra. All Rb–O bond lengths are 2.77 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent V5+ atoms.
DOI: 10.17188/1476008
title: Materials Data on Ca2Cu2O5 by Materials Project

description: Ca2Cu2O5 crystallizes in the orthorhombic Ima2 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 2.35–2.83 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is four shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cu–O bond distances ranging from 1.85–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OCa4Cu2 octahedra, corners with four equivalent OCa2Cu2 tetrahedra, edges with two equivalent OCa4Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Cu3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with eight equivalent OCa4Cu2 octahedra and corners with two equivalent OCa2Cu2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–78°.
DOI: 10.17188/1476030
title: Materials Data on SmTiO3 by Materials Project

description: SmTiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm2+ is bonded to twelve equivalent O2- atoms to form SmO12 cuboctahedra that share corners with twelve equivalent SmO12 cuboctahedra, faces with six equivalent SmO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Sm–O bond lengths are 2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent SmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.96 Å. O2- is bonded in a distorted linear geometry to four equivalent Sm2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1476032
title: Materials Data on EuNiO3 (SG:221) 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: 10.17188/1476034
title: Materials Data on Ca2Co2O5 by Materials Project

description: Ca2Co2O5 crystallizes in the orthorhombic Ima2 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 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms.
DOI: 10.17188/1476035
title: Materials Data on La2Ni2O5 by Materials Project

description: La2Ni2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.92 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are four shorter (1.99 Å) and two longer (2.21 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent NiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ni–O bond distances ranging from 1.95–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra.
DOI: 10.17188/1476036
title: Materials Data on MgCoO3 by Materials Project

description: MgCoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Mg–O bond lengths are 2.61 Å. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.85 Å. O2- is bonded in a distorted linear geometry to four equivalent Mg2+ and two equivalent Co4+ atoms.
DOI: 10.17188/1476040
title: Materials Data on CaCuO3 by Materials Project

description: CaCuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Ca–O bond lengths are 2.69 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.90 Å. O is bonded to four equivalent Ca and two equivalent Cu atoms to form a mixture of distorted edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1476043
title: Materials Data on K2Mo2O5 by Materials Project

description: K2Mo2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.08 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mo–O bond distances ranging from 2.07–2.22 Å. In the second Mo4+ site, Mo4+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mo–O bond distances ranging from 1.91–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two equivalent Mo4+ atoms to form distorted OK4Mo2 octahedra that share corners with two equivalent OK4Mo2 octahedra, corners with four equivalent OK2Mo2 tetrahedra, edges with two equivalent OK4Mo2 octahedra, and faces with four equivalent OK4Mo2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two Mo4+ atoms. In the third O2- site, O2- is bonded to two equivalent K1+ and two equivalent Mo4+ atoms to form distorted OK2Mo2 tetrahedra that share corners with eight equivalent OK4Mo2 octahedra and corners with two equivalent OK2Mo2 tetrahedra. The corner-sharing octahedra tilt angles range from 18–83°.
DOI: 10.17188/1476051
title: Materials Data on Sm2Ag2O5 by Materials Project

description: Sm2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ag–O bond distances ranging from 2.17–2.24 Å. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ag–O bond distances ranging from 2.26–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form distorted corner-sharing OSm2Ag2 tetrahedra.
DOI: 10.17188/1476052
title: Materials Data on La2Cu2O5 by Materials Project

description: La2Cu2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.85 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–O bond distances ranging from 1.93–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Cu–O bond distances ranging from 1.92–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cu2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Cu2+ atoms to form corner-sharing OLa2Cu2 tetrahedra.
DOI: 10.17188/1476053
title: Materials Data on Mg2Mn2O5 by Materials Project

description: Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 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 1.97–2.30 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form corner-sharing OMg2Mn2 tetrahedra.
DOI: 10.17188/1476059
title: double perovskite halide compounds

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