cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751134
title: Materials Data on Tm2N3 by Materials Project

description: Tm2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing TmN6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Tm–N bond lengths are 2.31 Å. In the second Tm3+ site, Tm3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing TmN6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Tm–N bond distances ranging from 2.29–2.36 Å. N2- is bonded to four Tm3+ atoms to form a mixture of distorted edge and corner-sharing NTm4 tetrahedra.
DOI: 10.17188/1751135
title: Materials Data on MnVO3 by Materials Project

description: MnVO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.90–2.02 Å. Mn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.12–2.68 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent V4+ and two equivalent Mn2+ atoms to form distorted corner-sharing OMn2V2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent V4+ and three equivalent Mn2+ atoms.
DOI: 10.17188/1751136
title: Materials Data on MgAu2(SO4)4 by Materials Project

description: MgAu2(SO4)4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Mg–O bond lengths. Au3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Au3+ and one S6+ atom.
DOI: 10.17188/1751138
title: Materials Data on Li3V(CoO2)4 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: 10.17188/1751139
title: Materials Data on MgAsNO10 by Materials Project

description: MgAsNO10 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two MgAsNO10 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.40 Å. As is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.95 Å. N is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both N–O bond lengths are 1.22 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a single-bond geometry to one As atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.34 Å. In the seventh O site, O is bonded in a distorted water-like geometry to one Mg and one O atom.
DOI: 10.17188/1751140
title: Materials Data on KDyO2 by Materials Project

description: KDyO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent O2- atoms to form distorted KO6 octahedra that share corners with six equivalent DyO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All K–O bond lengths are 2.82 Å. Dy3+ is bonded to six equivalent O2- atoms to form DyO6 octahedra that share corners with six equivalent KO6 octahedra, edges with six equivalent KO6 octahedra, and edges with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Dy–O bond lengths are 2.32 Å. O2- is bonded to three equivalent K1+ and three equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing OK3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1751141
title: Materials Data on NaMnO2 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: 10.17188/1751142
title: Materials Data on AlCdRh2 by Materials Project

description: Rh2CdAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Rh2CdAl ribbons oriented in the (1, 0, 0) direction. Rh is bonded in a linear geometry to one Cd and one Al atom. The Rh–Cd bond length is 2.72 Å. The Rh–Al bond length is 2.26 Å. Cd is bonded in a linear geometry to two equivalent Rh atoms. Al is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1751143
title: Materials Data on Fe(MoO5)2 by Materials Project

description: Fe(MoO5)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Fe(MoO5)2 ribbon oriented in the (0, 1, 0) direction. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of Mo–O bond distances ranging from 1.72–1.94 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.15 Å. Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two equivalent MoO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.21 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Fe atoms. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a linear geometry to one Mo and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Mo and one O atom. The O–O bond length is 1.37 Å. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Mo and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mo and one Fe atom. In the tenth O site, O is bonded in a single-bond geometry to one Mo atom.
DOI: 10.17188/1751144
title: Materials Data on Nd(GeIr)2 by Materials Project

description: Nd(IrGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ir and eight Ge atoms. There are four shorter (3.25 Å) and four longer (3.39 Å) Nd–Ir bond lengths. There are four shorter (3.27 Å) and four longer (3.29 Å) Nd–Ge bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Nd and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.50 Å) Ir–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd and five Ir atoms.
DOI: 10.17188/1751145
title: Materials Data on MoO3 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: 10.17188/1751146
title: Materials Data on Zr15VO32 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: 10.17188/1751147
title: Materials Data on W7(OF5)6 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: 10.17188/1751148
title: Materials Data on Mn3Pd5 by Materials Project

description: Mn3Pd5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are four shorter (2.62 Å) and four longer (2.75 Å) Mn–Pd bond lengths. In the second Mn site, Mn is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.73–2.79 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Mn atoms to form distorted edge-sharing PdMn4 cuboctahedra. In the second Pd site, Pd is bonded in a 12-coordinate geometry to six Mn atoms. In the third Pd site, Pd is bonded in a 6-coordinate geometry to six Mn atoms.
DOI: 10.17188/1751150
title: Materials Data on Ag(BiSe2)3 by Materials Project

description: Ag(BiSe2)2Bi(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two bismuth molecules; four selenium molecules; and one Ag(BiSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(BiSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.63 Å. Bi+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Bi–Se bond lengths are 2.71 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one Bi+3.67+, and one Se2- atom. The Se–Se bond length is 2.51 Å.
DOI: 10.17188/1751151
title: Materials Data on Mg3(SiO3)4 by Materials Project

description: Mg3Si4O12 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mg3Si4O12 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are two shorter (2.06 Å) and four longer (2.11 Å) Mg–O bond lengths. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. The O–Si bond length is 1.65 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1751152
title: Materials Data on Na3Re2N5 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: 10.17188/1751153
title: Materials Data on Os3F by Materials Project

description: OsOs2F is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four osmium molecules and one Os2F framework. In the Os2F framework, Os+0.33+ is bonded to four equivalent F1- atoms to form a mixture of edge and corner-sharing OsF4 tetrahedra. All Os–F bond lengths are 2.60 Å. F1- is bonded in a body-centered cubic geometry to eight equivalent Os+0.33+ atoms.
DOI: 10.17188/1751154
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) S–Zn bond lengths. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1751155
title: Materials Data on Mn2FeSbO6 by Materials Project

description: Mn2FeSbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are four shorter (2.01 Å) and two longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Mn2+, one Fe3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mn2+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two equivalent Mn2+, one Fe3+, and one Sb5+ atom to form distorted corner-sharing OMn2FeSb tetrahedra.
DOI: 10.17188/1751156
title: Materials Data on Os3O by Materials Project

description: OsOs2O is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four osmium molecules and one Os2O framework. In the Os2O framework, Os+0.67+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing OsO4 tetrahedra. All Os–O bond lengths are 2.58 Å. O2- is bonded in a body-centered cubic geometry to eight equivalent Os+0.67+ atoms.
DOI: 10.17188/1751157
title: Materials Data on CeGa3Ni by Materials Project

description: CeNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Ce–Ni bond lengths are 3.32 Å. There are eight shorter (3.20 Å) and four longer (3.32 Å) Ce–Ga bond lengths. Ni is bonded to four equivalent Ce and eight Ga atoms to form distorted NiCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Ni4 cuboctahedra, faces with four equivalent NiCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ni4 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.95 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ni, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.49 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Ni, and four equivalent Ga atoms to form GaCe4Ga4Ni4 cuboctahedra that share corners with four equivalent NiCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Ni4 cuboctahedra, edges with two equivalent NiCe4Ga8 cuboctahedra, faces with four equivalent NiCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ni4 cuboctahedra.
DOI: 10.17188/1751158
title: Materials Data on CaAl2Si4(HO6)2 by Materials Project

description: CaAl2Si4O12H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of eight hydrogen molecules and one CaAl2Si4O12 framework. In the CaAl2Si4O12 framework, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.31 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.81 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.81 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1751159
title: Materials Data on Mg2CClO6 by Materials Project

description: Mg2CO6Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mg and one O atom. The O–O bond length is 1.48 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Mg and one O atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.61 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one C atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Mg and one C atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom. Cl is bonded in a single-bond geometry to one O atom.