cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742981
title: Materials Data on Na2LiS2 by Materials Project

description: Na2LiS2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Na2LiS2 cluster. Na1+ is bonded in a single-bond geometry to one S+1.50- atom. The Na–S bond length is 2.47 Å. Li1+ is bonded in a linear geometry to two equivalent S+1.50- atoms. Both Li–S bond lengths are 2.28 Å. S+1.50- is bonded in a linear geometry to one Na1+ and one Li1+ atom.
DOI: 10.17188/1742982
title: Materials Data on LiFeF3 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: 10.17188/1742984
title: Materials Data on Nd6Fe13Cu by Materials Project

description: Nd6Fe13Cu is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 1-coordinate geometry to twelve Fe and one Cu atom. There are a spread of Nd–Fe bond distances ranging from 3.04–3.25 Å. The Nd–Cu bond length is 3.25 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Cu atoms. There are a spread of Nd–Fe bond distances ranging from 2.93–3.28 Å. Both Nd–Cu bond lengths are 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. In the second Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.63 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FeNd2Fe10 cuboctahedra and faces with twelve FeNd5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.39 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Fe bond lengths. Cu is bonded in a distorted q6 geometry to ten Nd atoms.
DOI: 10.17188/1742985
title: Materials Data on ErI3O11 by Materials Project

description: ErO11I3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ErO11I3 sheet oriented in the (0, 1, 0) direction. Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.32–2.38 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 2.73 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the seventh O site, O is bonded in a 2-coordinate geometry to one Er and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.85 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Er and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Er atom. There are three inequivalent I sites. In the first I site, I is bonded in a 6-coordinate geometry to five O atoms. In the second I site, I is bonded in a 4-coordinate geometry to three O atoms. In the third I site, I is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1742986
title: Materials Data on NaCo2P2O9 by Materials Project

description: NaCo2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six CoO6 octahedra, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Na–O bond distances ranging from 2.31–2.64 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Co–O bond distances ranging from 1.94–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CoO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent NaO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–72°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Co+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co+3.50+ and one P5+ atom.
DOI: 10.17188/1742987
title: Materials Data on Tl2Fe3Se4 by Materials Project

description: Fe3Tl2Se4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.38–2.41 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Fe–Se bond lengths. In the third Fe2+ site, Fe2+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.47–2.49 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.36–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.55 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.39–3.48 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Fe2+ and four Tl1+ atoms.
DOI: 10.17188/1742988
title: Materials Data on NaSr2ReO6 by Materials Project

description: Sr2NaReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–O bond lengths are 2.21 Å. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent NaO6 octahedra, and faces with four equivalent ReO6 octahedra. All Sr–O bond lengths are 2.91 Å. Re7+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent NaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.89 Å. O2- is bonded in a distorted linear geometry to one Na1+, four equivalent Sr2+, and one Re7+ atom.
DOI: 10.17188/1742989
title: Materials Data on NaY(Pd3O4)2 by Materials Project

description: NaY(Pd3O4)2 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Na–O bond lengths are 2.61 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Y–O bond lengths are 2.44 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids. In the second O2- site, O2- is bonded to one Na1+, one Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids. All O–Pd bond lengths are 2.06 Å. In the third O2- site, O2- is bonded to one Na1+, one Y3+, and three equivalent Pd2+ atoms to form a mixture of edge and corner-sharing ONaYPd3 trigonal bipyramids.
DOI: 10.17188/1742990
title: Materials Data on YMg5 by Materials Project

description: Mg5Y crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY2Mg10 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with fourteen MgY2Mg10 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.34 Å. Both Mg–Y bond lengths are 3.33 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with eighteen MgY2Mg10 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with sixteen MgY2Mg10 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Y bond lengths are 3.24 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YMg12 cuboctahedra, edges with twelve equivalent MgY2Mg10 cuboctahedra, and faces with twenty MgY2Mg10 cuboctahedra.
DOI: 10.17188/1742993
title: Materials Data on Li3Mn(PO4)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: 10.17188/1742994
title: Materials Data on Mn2O3F by Materials Project

description: Mn2O3F is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.12 Å) and one longer (2.14 Å) Mn–F bond lengths. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. The Mn–F bond length is 2.03 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.11 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.
DOI: 10.17188/1742995
title: Materials Data on Yb(CoP3)4 by Materials Project

description: Yb(CoP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Yb3+ is bonded to twelve equivalent P1- atoms to form YbP12 cuboctahedra that share faces with eight equivalent CoP6 octahedra. All Yb–P bond lengths are 2.98 Å. Co+2.25+ is bonded to six equivalent P1- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and faces with two equivalent YbP12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Co–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Yb3+, two equivalent Co+2.25+, and two equivalent P1- atoms. There are one shorter (2.28 Å) and one longer (2.31 Å) P–P bond lengths.
DOI: 10.17188/1742996
title: Materials Data on LiTiMnO4 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: 10.17188/1742997
title: Materials Data on Sr3LaTi2Mn2O12 by Materials Project

description: Sr3LaTi2Mn2O12 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six equivalent TiO6 octahedra. There are six shorter (2.78 Å) and six longer (2.82 Å) Sr–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent MnO6 octahedra. There are six shorter (2.72 Å) and six longer (2.78 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, a faceface with one LaO12 cuboctahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Ti–O bond length. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent MnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.96 Å) and three longer (1.97 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Ti4+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1742998
title: Materials Data on Cr4Te3N2 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: 10.17188/1742999
title: Materials Data on Si4O9 by Materials Project

description: Si4O9 crystallizes in the tetragonal I4_1/amd space group. The structure is two-dimensional and consists of four Si4O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.
DOI: 10.17188/1743000
title: Materials Data on Mg5Al7O16 by Materials Project

description: Mg5Al7O16 is Spinel-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is two shorter (1.96 Å) and two longer (1.97 Å) Mg–O bond length. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.91 Å) and four longer (1.94 Å) Al–O bond length. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There is four shorter (1.92 Å) and two longer (1.96 Å) Al–O bond length. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.94 Å) and two longer (1.95 Å) Al–O bond length. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded to one Mg and three Al atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the second O site, O is bonded to one Mg and three Al atoms to form distorted OMgAl3 trigonal pyramids that share corners with two equivalent OMgAl3 tetrahedra, corners with eight OMgAl3 trigonal pyramids, and an edgeedge with one OMg2Al2 trigonal pyramid. In the third O site, O is bonded to one Mg and three Al atoms to form a mixture of distorted corner and edge-sharing OMgAl3 tetrahedra. In the fourth O site, O is bonded to two Mg and two equivalent Al atoms to form a mixture of distorted corner and edge-sharing OMg2Al2 trigonal pyramids. In the fifth O site, O is bonded to one Mg and three Al atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Al atoms.