cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1309812
title: Materials Data on NbBiO4 by Materials Project

description: BiNbO4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of Nb–O bond distances ranging from 1.88–2.37 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one Bi3+ atom.
DOI: 10.17188/1309813
title: Materials Data on LuAlB4 by Materials Project

description: LuAlB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.73 Å. Al3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Al–B bond distances ranging from 2.27–2.36 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four equivalent Al3+, and three B+1.50- atoms. There is one shorter (1.73 Å) and one longer (1.74 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.85 Å. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Al3+, and three B+1.50- atoms. The B–B bond length is 1.71 Å.
DOI: 10.17188/1309814
title: Materials Data on V by Materials Project

description: V is Copper structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded to twelve equivalent V atoms to form a mixture of edge, face, and corner-sharing VV12 cuboctahedra. All V–V bond lengths are 2.70 Å.
DOI: 10.17188/1309815
title: Materials Data on GdGaRh2 by Materials Project

description: GdRh2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Gd–Rh bond lengths are 2.82 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.82 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1309816
title: Materials Data on TaMn2Ge by Materials Project

description: TaMn2Ge is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a 8-coordinate geometry to eight equivalent Mn and six equivalent Ge atoms. All Ta–Mn bond lengths are 2.58 Å. All Ta–Ge bond lengths are 2.98 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ta and four equivalent Ge atoms. All Mn–Ge bond lengths are 2.58 Å. Ge is bonded in a distorted body-centered cubic geometry to six equivalent Ta and eight equivalent Mn atoms.
DOI: 10.17188/1309817
title: Materials Data on CoP3NO9 by Materials Project

description: (Co(PO3)3)2N2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional and consists of four ammonia molecules and one Co(PO3)3 framework. In the Co(PO3)3 framework, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.91–1.93 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 two equivalent CoO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom.
DOI: 10.17188/1309819
title: Materials Data on NaAl6Fe3Si6B3H3O30F by Materials Project

description: NaFe3Al6B3Si6H3O30F crystallizes in the trigonal R3m space group. The structure is three-dimensional. Na1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.49–2.82 Å. The Na–F bond length is 2.69 Å. Fe2+ is bonded to five O2- and one F1- atom to form distorted FeO5F octahedra that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent FeO5F octahedra, and edges with two equivalent AlO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.39 Å. The Fe–F bond length is 2.21 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SiO4 tetrahedra, an edgeedge with one FeO5F octahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO5F octahedra, corners with three equivalent AlO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe2+, two equivalent Al3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. F1- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1309821
title: Materials Data on Na3VP2O9 by Materials Project

description: Na3VP2O9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.98 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.02 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 four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one V5+, and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+ and one P5+ atom.
DOI: 10.17188/1309823
title: Materials Data on RbVGa(PO5)2 by Materials Project

description: RbVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.54 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–2.06 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Rb and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one V, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Rb and one V atom.
DOI: 10.17188/1309824
title: Materials Data on CsVGa(PO5)2 by Materials Project

description: CsVGa(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.65 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.05 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cs, one V, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Cs, one V, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ga and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ga, and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the seventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cs, one Ga, and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cs and one V atom.
DOI: 10.17188/1309825
title: Materials Data on Ba2VP2O11 by Materials Project

description: Ba2VP2O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one V, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Ba atoms.
DOI: 10.17188/1309826
title: Materials Data on Cs2CoH12(SO7)2 by Materials Project

description: Cs2CoH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to three H1+ and nine O2- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.45 Å. There are a spread of Cs–O bond distances ranging from 3.06–3.47 Å. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.15 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Co2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one Co2+, and two H1+ atoms.
DOI: 10.17188/1309828
title: Materials Data on Na2VSi(W2O9)6 by Materials Project

description: Na2Si(W3O11)4VO6(O2)2 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two VO6 clusters; and one Na2Si(W3O11)4 framework. In each VO6 cluster, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.27 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the Na2Si(W3O11)4 framework, Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. There are three inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.43 Å. In the second W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.38 Å. In the third W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.75–2.41 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one W atom. In the second O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourth O site, O is bonded in a linear geometry to one Na and one W atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to three W and one Si atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one W atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two W atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Na atom.
DOI: 10.17188/1309829
title: Materials Data on KAl11O17 by Materials Project

description: KAl11O17 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.13 Å. There are five inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Al–O bond distances ranging from 1.81–1.83 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.