cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707995
title: Materials Data on Sm(Cd10Pd)2 by Materials Project

description: Sm(PdCd10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.45 Å) and twelve longer (3.47 Å) Sm–Cd bond lengths. Pd is bonded to twelve Cd atoms to form PdCd12 cuboctahedra that share corners with six equivalent PdCd12 cuboctahedra, edges with eighteen equivalent CdSmCd10Pd cuboctahedra, and faces with six equivalent CdSmCd10Pd cuboctahedra. There are six shorter (2.83 Å) and six longer (3.14 Å) Pd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted linear geometry to two equivalent Pd and six equivalent Cd atoms. There are two shorter (3.00 Å) and four longer (3.16 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to one Sm, one Pd, and ten Cd atoms to form distorted CdSmCd10Pd cuboctahedra that share corners with fifteen equivalent CdSmCd10Pd cuboctahedra, edges with two equivalent CdSmCd10Pd cuboctahedra, edges with three equivalent PdCd12 cuboctahedra, a faceface with one PdCd12 cuboctahedra, and faces with fifteen equivalent CdSmCd10Pd cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.91–3.37 Å. In the third Cd site, Cd is bonded in a distorted linear geometry to two equivalent Sm and twelve equivalent Cd atoms.
DOI: 10.17188/1707996
title: Materials Data on Eu(BC)2 by Materials Project

description: Eu(BC)2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Eu–C bond lengths are 2.82 Å. B3+ is bonded in an L-shaped geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.61 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Eu2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.41 Å.
DOI: 10.17188/1707997
title: Materials Data on Ce(MnCo2)4 by Materials Project

description: CeCo8Mn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded to eight equivalent Mn and twelve Co atoms to form a mixture of distorted corner and face-sharing CeMn8Co12 cuboctahedra. All Ce–Mn bond lengths are 3.18 Å. There are eight shorter (2.97 Å) and four longer (3.00 Å) Ce–Co bond lengths. Mn is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Mn, and eight Co atoms. Both Mn–Mn bond lengths are 2.28 Å. There are four shorter (2.39 Å) and four longer (2.55 Å) Mn–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Ce, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.84 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.70 Å.
DOI: 10.17188/1707999
title: Materials Data on Li2(NiO2)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: 10.17188/1708000
title: Materials Data on Na2Mo2As3O16 by Materials Project

description: Na2Mo2As3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.45 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.46 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.82–1.87 Å. In the third As site, As is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.83–2.45 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one As atom. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Mo atoms. In the fourth O site, O is bonded to one Na and three Mo atoms to form distorted edge-sharing ONaMo3 tetrahedra. In the fifth O site, O is bonded in a single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mo and one As atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mo and one As atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Mo and one As atom. In the ninth O site, O is bonded in a trigonal planar geometry to one Na and two As atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two As atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two As atoms. In the twelfth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.38 Å. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two O atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1708001
title: Materials Data on In2S3 by Materials Project

description: In2S3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.41–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms.
DOI: 10.17188/1708002
title: Materials Data on Nb3Fe(Se4S)2 by Materials Project

description: Nb3Fe(Se4S)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Nb3Fe(Se4S)2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.64–2.76 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.82 Å. In the third Nb4+ site, Nb4+ is bonded to three Se+1.25- and three S2- atoms to form distorted NbSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. There are two shorter (2.69 Å) and one longer (2.83 Å) Nb–Se bond lengths. There are one shorter (2.30 Å) and two longer (2.43 Å) Nb–S bond lengths. Fe2+ is bonded to three Se+1.25- and three S2- atoms to form FeSe3S3 octahedra that share edges with two equivalent NbSe3S3 octahedra and edges with two equivalent FeSe3S3 octahedra. All Fe–Se bond lengths are 2.47 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Fe–S bond lengths. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fourth Se+1.25- site, Se+1.25- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fifth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three Nb4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom.
DOI: 10.17188/1708003
title: Materials Data on Sr6Ti3FeO14 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: 10.17188/1708004
title: Materials Data on LiMn3O6 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: 10.17188/1708006
title: Materials Data on Li2Fe3NiO8 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: 10.17188/1708007
title: Materials Data on Cs2TiOF5 by Materials Project

description: Cs2TiOF5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs is bonded in a 5-coordinate geometry to one O and four F atoms. The Cs–O bond length is 3.01 Å. There are two shorter (3.00 Å) and two longer (3.12 Å) Cs–F bond lengths. Ti is bonded to six F atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–F bond distances ranging from 1.86–2.03 Å. O is bonded in an L-shaped geometry to two equivalent Cs atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Ti atom. In the third F site, F is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1708008
title: Materials Data on Dy3Pt by Materials Project

description: Dy3Pt is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to three equivalent Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.85–3.38 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (2.81 Å) and one longer (2.90 Å) Dy–Pt bond lengths. Pt is bonded in a 6-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1708010
title: Materials Data on Mg2VBiO6 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: 10.17188/1708011
title: Materials Data on HfNbN2 by Materials Project

description: HfNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Hf–N bond lengths are 2.21 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent HfN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Nb–N bond lengths are 2.29 Å. N3- is bonded to three equivalent Hf4+ and three equivalent Nb2+ atoms to form a mixture of edge and corner-sharing NHf3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708012
title: Materials Data on Li4VAs2O9 by Materials Project

description: Li4VO(AsO4)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.66 Å. V4+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with four equivalent AsO4 tetrahedra. There is one shorter (1.63 Å) and four longer (2.02 Å) V–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one V4+, and one As5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three equivalent Li1+ and one As5+ atom.
DOI: 10.17188/1708014
title: Materials Data on LiZr2Pt by Materials Project

description: LiZr2Pt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiZr2Pt ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zr atoms. Both Li–Zr bond lengths are 3.12 Å. Zr is bonded in a linear geometry to one Li and one Pt atom. The Zr–Pt bond length is 2.35 Å. Pt is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1708015
title: Materials Data on Na4NiO4 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: 10.17188/1708016
title: Materials Data on Ce2PrO6 by Materials Project

description: PrCe2O6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.47 Å) Pr–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.38 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pr4+ and three equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe3Pr tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pr4+ and two equivalent Ce4+ atoms to form a mixture of corner and edge-sharing OCe2Pr2 tetrahedra.
DOI: 10.17188/1708017
title: Materials Data on Nd4Rh by Materials Project

description: Nd4Rh is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Nd4Rh clusters. Nd is bonded in a single-bond geometry to one Rh atom. The Nd–Rh bond length is 2.66 Å. Rh is bonded in a tetrahedral geometry to four equivalent Nd atoms.
DOI: 10.17188/1708019
title: Materials Data on BaHo(CoO3)2 by Materials Project

description: BaHo(CoO3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent HoO12 cuboctahedra, faces with two equivalent HoO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are four shorter (2.70 Å) and eight longer (2.97 Å) Ba–O bond lengths. Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. There are eight shorter (2.53 Å) and four longer (2.70 Å) Ho–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Co–O bond distances ranging from 1.92–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ho3+ and two equivalent Co+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1708020
title: Materials Data on Ce2Al11Pd3 by Materials Project

description: Ce2Pd3Al11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.25–3.54 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.30 Å. There are four shorter (3.22 Å) and eight longer (3.49 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.54 Å) and four longer (2.62 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ce and four Pd atoms to form a mixture of corner, edge, and face-sharing AlCe2Pd4 tetrahedra. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a distorted water-like geometry to two equivalent Ce and two equivalent Pd atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. The Al–Al bond length is 2.47 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Pd atom.
DOI: 10.17188/1708021
title: Materials Data on Pm2MgS4 by Materials Project

description: MgPm2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 trigonal pyramids that share corners with three equivalent PmS6 pentagonal pyramids and a faceface with one PmS6 pentagonal pyramid. There are a spread of Mg–S bond distances ranging from 2.33–2.43 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pm–S bond distances ranging from 2.78–3.25 Å. In the second Pm3+ site, Pm3+ is bonded to six S2- atoms to form distorted PmS6 pentagonal pyramids that share corners with three equivalent MgS4 trigonal pyramids, edges with two equivalent PmS6 pentagonal pyramids, and a faceface with one MgS4 trigonal pyramid. There are a spread of Pm–S bond distances ranging from 2.67–2.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four Pm3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pm3+ atoms.
DOI: 10.17188/1708022
title: Materials Data on Al5Sb3O16 by Materials Project

description: Al5Sb3O16 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six SbO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SbO6 octahedra and edges with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There is two shorter (1.83 Å) and four longer (1.96 Å) Al–O bond length. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with ten AlO6 octahedra and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with eight equivalent AlO6 octahedra and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.96 Å) and four longer (2.02 Å) Sb–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Sb atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Al and one Sb atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two Sb atoms. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Al and one Sb atom.