cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280041
title: Materials Data on U4Ga12Pd by Materials Project

description: U4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.06 Å) and six longer (3.08 Å) U–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Pd–Ga bond lengths are 2.54 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent PdGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.80 Å) and four longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent U, one Pd, and four equivalent Ga atoms.
DOI: 10.17188/1280042
title: Materials Data on Er5Sb3 by Materials Project

description: Er5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.99–3.47 Å. In the third Er site, Er is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Er–Sb bond distances ranging from 2.98–3.29 Å. In the fourth Er site, Er is bonded to five Sb atoms to form distorted edge-sharing ErSb5 square pyramids. There are a spread of Er–Sb bond distances ranging from 3.09–3.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms.
DOI: 10.17188/1280043
title: Materials Data on CeAlPd by Materials Project

description: CePdAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. Both Ce–Al bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and four equivalent Al atoms. All Ce–Pd bond lengths are 3.02 Å. All Ce–Al bond lengths are 3.38 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.01 Å. Both Ce–Al bond lengths are 3.23 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.99–3.18 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.82–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.65 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.72–2.89 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Pd atoms to form a mixture of distorted edge and corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Pd and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Pd, and two Al atoms. The Al–Al bond length is 2.87 Å.
DOI: 10.17188/1280044
title: Materials Data on Cr21(MoC3)2 by Materials Project

description: Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1280046
title: Materials Data on Gd3CuSiSe7 by Materials Project

description: Gd3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.94–3.37 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.41 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Gd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Gd3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one Cu1+ atom.
DOI: 10.17188/1280047
title: Materials Data on Fe21(MoC3)2 by Materials Project

description: Fe21Mo2C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Mo–Fe bond lengths are 2.43 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeMoC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1280048
title: Materials Data on Fe21(WC3)2 by Materials Project

description: Fe21W2C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All W–Fe bond lengths are 2.42 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to one W and three equivalent C atoms to form a mixture of distorted edge and corner-sharing FeWC3 tetrahedra. All Fe–C bond lengths are 2.04 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent C atoms. The Fe–Fe bond length is 2.51 Å. Both Fe–C bond lengths are 2.12 Å. In the third Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. C is bonded in a 8-coordinate geometry to eight Fe atoms.
DOI: 10.17188/1280049
title: Materials Data on Ba5Er8Zn4O21 by Materials Project

description: Ba5Er8Zn4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.86 Å) and eight longer (2.92 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.42 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.28–2.47 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.00–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Zn2+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErZn octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1280050
title: Materials Data on U4Ga12Co by Materials Project

description: U4CoGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to twelve Ga atoms to form UGa12 cuboctahedra that share corners with twelve equivalent UGa12 cuboctahedra, edges with twelve equivalent GaU4Ga8 cuboctahedra, faces with six equivalent UGa12 cuboctahedra, faces with six equivalent GaU4Ga8 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) U–Ga bond lengths. Co is bonded to six equivalent Ga atoms to form CoGa6 octahedra that share corners with twenty-four equivalent GaU4Ga8 cuboctahedra and faces with eight equivalent UGa12 cuboctahedra. All Co–Ga bond lengths are 2.41 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent U and eight Ga atoms to form distorted GaU4Ga8 cuboctahedra that share corners with four equivalent GaU4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with eight equivalent UGa12 cuboctahedra, edges with eight equivalent GaU4Ga8 cuboctahedra, faces with four equivalent UGa12 cuboctahedra, and faces with six equivalent GaU4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.84 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent U, one Co, and four equivalent Ga atoms.
DOI: 10.17188/1280051
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–3.00 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent O2- atoms. Both O–O bond lengths are 1.91 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1280052
title: Materials Data on U2(Al3Co)3 by Materials Project

description: U2Co3Al9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of U–Al bond distances ranging from 2.97–3.10 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Al atoms. There are four shorter (2.48 Å) and four longer (2.59 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Al atoms. There are a spread of Co–Al bond distances ranging from 2.49–2.59 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to two equivalent U and three Co atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent U and three Co atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Co atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent U and two equivalent Co atoms.
DOI: 10.17188/1280053
title: Materials Data on XeF6 by Materials Project

description: XeF6 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four XeF6 clusters. there are four inequivalent Xe sites. In the first Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.98–2.38 Å. In the second Xe site, Xe is bonded to seven F atoms to form distorted corner-sharing XeF7 pentagonal bipyramids. There are a spread of Xe–F bond distances ranging from 1.97–2.39 Å. In the third Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.51 Å. In the fourth Xe site, Xe is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.42 Å. There are twenty-four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventh F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Xe atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixteenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the seventeenth F site, F is bonded in a bent 120 degrees geometry to two Xe atoms. In the eighteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Xe atom. In the twentieth F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-first F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-second F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-third F site, F is bonded in a single-bond geometry to one Xe atom. In the twenty-fourth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1280054
title: Materials Data on XeF6 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: 10.17188/1280055
title: Materials Data on Eu2Ir2O7 by Materials Project

description: Eu2Ir2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded to eight O2- atoms to form distorted EuO8 hexagonal bipyramids that share edges with six equivalent EuO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.27 Å) and six longer (2.58 Å) Eu–O bond lengths. Ir4+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six equivalent IrO6 octahedra and edges with six equivalent EuO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ir–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu3+ atoms to form corner-sharing OEu4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ir4+ atoms.
DOI: 10.17188/1280063
title: Materials Data on Dy7In(CoGe3)4 by Materials Project

description: Dy7In(CoGe3)4 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Dy–Co bond lengths are 3.05 Å. Both Dy–In bond lengths are 3.33 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.08 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Dy–Co bond lengths are 3.35 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.28 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Dy–Co bond lengths are 3.16 Å. There are eight shorter (3.00 Å) and four longer (3.20 Å) Dy–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.34–2.46 Å. In is bonded to eight equivalent Dy and four equivalent Ge atoms to form face-sharing InDy8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Dy, two equivalent Co, and three Ge atoms. There are one shorter (2.59 Å) and two longer (2.96 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, one Co, one In, and one Ge atom. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Co, and two equivalent Ge atoms.
DOI: 10.17188/1280065
title: Materials Data on Yb7In(CoGe3)4 by Materials Project

description: Yb7Co4InGe12 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Co, two equivalent In, and seven Ge atoms. Both Yb–Co bond lengths are 3.09 Å. Both Yb–In bond lengths are 3.34 Å. There are a spread of Yb–Ge bond distances ranging from 2.97–3.12 Å. In the second Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Yb–Co bond lengths are 3.36 Å. There are a spread of Yb–Ge bond distances ranging from 3.07–3.31 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Yb–Co bond lengths are 3.12 Å. There are eight shorter (3.01 Å) and four longer (3.17 Å) Yb–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Yb and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.44 Å. In is bonded to eight equivalent Yb and four equivalent Ge atoms to form face-sharing InYb8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four Yb and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, one Co, one In, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Yb, two equivalent Co, and one Ge atom.
DOI: 10.17188/1280066
title: Materials Data on Ba2CaV2CuF14 (SG:15) 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: 10.17188/1280067
title: Materials Data on Nb4GaS8 (SG:0) 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: 10.17188/1280068
title: Materials Data on Mg(FeO2)2 by Materials Project

description: MgFe2O4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent MgO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent MgO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is two shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe3+ atoms.