cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743677
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.12 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.70 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.71 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four Mg2+ and two Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four Mg2+ and two Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.47 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1743678
title: Materials Data on NaIn(WO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1743679
title: Materials Data on CoAs4F18 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: 10.17188/1743680
title: Materials Data on LiTi(SeO)2 by Materials Project

description: LiO2TiSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are two shorter (2.07 Å) and four longer (2.09 Å) Li–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Li atoms. In the TiSe2 sheet, Ti is bonded to six equivalent Se atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.55 Å. Se is bonded in a distorted T-shaped geometry to three equivalent Ti atoms.
DOI: 10.17188/1743681
title: Materials Data on Al2FeS4 by Materials Project

description: FeAl2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three FeAl2S4 sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent AlS4 tetrahedra and edges with six equivalent FeS6 octahedra. All Fe–S bond lengths are 2.31 Å. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.23 Å) and three longer (2.31 Å) Al–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al3+ atoms. In the second S2- site, S2- is bonded to three equivalent Fe2+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing SAlFe3 tetrahedra.
DOI: 10.17188/1743682
title: Materials Data on Mn(BMo)2 by Materials Project

description: Mn(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are two shorter (2.32 Å) and four longer (2.33 Å) Mo–B bond lengths. Mn2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mn–B bond lengths are 2.33 Å. B3- is bonded in a 9-coordinate geometry to six equivalent Mo2+, two equivalent Mn2+, and one B3- atom. The B–B bond length is 1.87 Å.
DOI: 10.17188/1743683
title: Materials Data on Co3Ni3S8 by Materials Project

description: Co3Ni3S8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to four S2- atoms to form CoS4 tetrahedra that share corners with three equivalent CoS6 octahedra and corners with nine equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.12 Å) and three longer (2.13 Å) Co–S bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent CoS4 tetrahedra and edges with six equivalent NiS6 octahedra. All Co–S bond lengths are 2.26 Å. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six equivalent CoS4 tetrahedra, edges with two equivalent CoS6 octahedra, and edges with four equivalent NiS6 octahedra. All Ni–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Co+3.33+ and three equivalent Ni2+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.33+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1743684
title: Materials Data on Cs2SbF5 by Materials Project

description: Cs2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Cs2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.96 Å) and one longer (3.12 Å) Cs–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.12 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to five Cs1+ and one Sb3+ atom.
DOI: 10.17188/1743685
title: Materials Data on La4B4I5 by Materials Project

description: La4B4I5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.69–2.86 Å. There are a spread of La–I bond distances ranging from 3.32–3.62 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.68–2.86 Å. There are a spread of La–I bond distances ranging from 3.33–3.61 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is one shorter (1.61 Å) and two longer (1.69 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.95 Å. In the third B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fifth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.75+ atoms.
DOI: 10.17188/1743686
title: Materials Data on NaV2O5 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: 10.17188/1743687
title: Materials Data on Re3Br9O2 by Materials Project

description: Re3O2Br9 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Re3O2Br9 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to one O2- and four Br1- atoms to form distorted corner-sharing ReBr4O trigonal bipyramids. The Re–O bond length is 1.69 Å. There are a spread of Re–Br bond distances ranging from 2.46–2.52 Å. In the second Re+4.33+ site, Re+4.33+ is bonded to five Br1- atoms to form distorted ReBr5 square pyramids that share a cornercorner with one ReBr5 square pyramid, a cornercorner with one ReBr4O trigonal bipyramid, and an edgeedge with one ReBr5 square pyramid. There are a spread of Re–Br bond distances ranging from 2.43–2.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Br1- atoms. There are two shorter (2.59 Å) and two longer (3.34 Å) O–Br bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one Re+4.33+ atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Re+4.33+ atoms. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Re+4.33+ and one O2- atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Re+4.33+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Re+4.33+ atom. In the fifth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two equivalent O2- atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Re+4.33+ atoms.
DOI: 10.17188/1743688
title: Materials Data on Sc2AgPt by Materials Project

description: Sc2PtAg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2PtAg ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Pt and one Ag atom. The Sc–Pt bond length is 2.35 Å. The Sc–Ag bond length is 2.83 Å. Pt is bonded in a linear geometry to two equivalent Sc atoms. Ag is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1743689
title: Materials Data on H3CBrClF by Materials Project

description: CH3ClBrF crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromine fluoride molecules and four chloromethane molecules.
DOI: 10.17188/1743690
title: Materials Data on VPPbO6 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: 10.17188/1743691
title: Materials Data on Al2(CuSe2)3 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: 10.17188/1743694
title: Materials Data on Tl2V(SO5)2 by Materials Project

description: VTl2(SO5)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–2.09 Å. There are two inequivalent Tl2+ sites. In the first Tl2+ site, Tl2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.89–3.21 Å. In the second Tl2+ site, Tl2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.16 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tl2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one Tl2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Tl2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+, one Tl2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Tl2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Tl2+, and one S6+ atom.
DOI: 10.17188/1743695
title: Materials Data on Ce3Sn5Au6 by Materials Project

description: Ce3Au6Sn5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Au and six Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.40–3.72 Å. There are two shorter (3.46 Å) and four longer (3.47 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded in a 1-coordinate geometry to eight Au and eight Sn atoms. There are a spread of Ce–Au bond distances ranging from 3.22–3.84 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.77 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to four Ce, two equivalent Au, and four Sn atoms. Both Au–Au bond lengths are 3.09 Å. There are a spread of Au–Sn bond distances ranging from 2.77–2.88 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to four Ce, four equivalent Au, and four Sn atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 4-coordinate geometry to five Ce, one Au, and four Sn atoms. The Au–Au bond length is 2.90 Å. There are a spread of Au–Sn bond distances ranging from 2.67–2.88 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Au, and six Sn atoms. There are four shorter (3.05 Å) and two longer (3.22 Å) Au–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, five Au, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and five Au atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce, six Au, and two equivalent Sn atoms.
DOI: 10.17188/1743696
title: Materials Data on LaZnNi2 by Materials Project

description: LaNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.
DOI: 10.17188/1743698
title: Materials Data on K2CuBiBr6 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: 10.17188/1743699
title: Materials Data on Li2CoNiO4 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: 10.17188/1743700
title: Materials Data on Mn4NiSe5 by Materials Project

description: Mn4NiSe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mn–Se bond distances ranging from 2.39–3.04 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Mn–Se bond distances ranging from 2.44–3.21 Å. Ni2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.45 Å) Ni–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Mn2+ and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing SeMn4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Mn2+ atoms. In the third Se2- site, Se2- is bonded to four equivalent Mn2+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing SeMn4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1743701
title: Materials Data on LiFe4(BO3)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: 10.17188/1743702
title: Materials Data on Mg2ZnO3 by Materials Project

description: Mg2ZnO3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°.