cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1655191
title: Materials Data on LaTi3(BiO4)3 by Materials Project

description: Bi3LaTi3O12 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.04 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.41 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.41 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.87 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+, two equivalent Ti4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+, two equivalent Ti4+, and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1655192
title: Materials Data on FeCoAs4 by Materials Project

description: FeCoAs4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Fe2+ is bonded to six As1- atoms to form FeAs6 octahedra that share corners with eight equivalent CoAs6 octahedra and edges with two equivalent FeAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.34 Å) and four longer (2.37 Å) Fe–As bond lengths. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent FeAs6 octahedra and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.36 Å) and four longer (2.38 Å) Co–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and one Co2+ atom. In the second As1- site, As1- is bonded in a 4-coordinate geometry to one Fe2+ and two equivalent Co2+ atoms.
DOI: 10.17188/1655193
title: Materials Data on Rb2ScAuCl6 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: 10.17188/1655194
title: Materials Data on Li24Mn7Cr5O36 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: 10.17188/1655195
title: Materials Data on AlVO3 by Materials Project

description: AlVO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with nine equivalent AlO6 octahedra, edges with three equivalent VO6 octahedra, and a faceface with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are three shorter (2.01 Å) and three longer (2.11 Å) V–O bond lengths. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with nine equivalent VO6 octahedra, edges with three equivalent AlO6 octahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is three shorter (1.88 Å) and three longer (2.00 Å) Al–O bond length. O2- is bonded to two equivalent V3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl2V2 trigonal pyramids.
DOI: 10.17188/1655196
title: Materials Data on Cs2RbLaCl6 by Materials Project

description: Cs2RbLaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent RbCl6 octahedra, and faces with four equivalent LaCl6 octahedra. All Cs–Cl bond lengths are 4.20 Å. Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent LaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.15 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent RbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Cl1- is bonded in a linear geometry to four equivalent Cs1+, one Rb1+, and one La3+ atom.
DOI: 10.17188/1655197
title: Materials Data on Sm2Cl2F by Materials Project

description: Sm2Cl2F crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sm2Cl2F cluster. Sm is bonded in a linear geometry to one Cl and one F atom. The Sm–Cl bond length is 2.44 Å. The Sm–F bond length is 2.29 Å. Cl is bonded in a single-bond geometry to one Sm atom. F is bonded in a linear geometry to two equivalent Sm atoms.
DOI: 10.17188/1655198
title: Materials Data on Ti9O10 by Materials Project

description: Ti9O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ti+2.22+ sites. In the first Ti+2.22+ site, Ti+2.22+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.11 Å) Ti–O bond lengths. In the second Ti+2.22+ site, Ti+2.22+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one TiO5 square pyramid, edges with three TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Ti–O bond distances ranging from 1.96–2.14 Å. In the third Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the fourth Ti+2.22+ site, Ti+2.22+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO5 square pyramids, edges with six equivalent TiO6 octahedra, and edges with four equivalent TiO5 square pyramids. There are four shorter (2.09 Å) and two longer (2.16 Å) Ti–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.22+ atoms. In the second O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded to five Ti+2.22+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.
DOI: 10.17188/1655199
title: Materials Data on Li2V3CuO8 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: 10.17188/1655200
title: Materials Data on CsFe2F6 by Materials Project

description: CsFe2F6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with twelve equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–F bond lengths are 3.26 Å. Fe+2.50+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. All Fe–F bond lengths are 2.02 Å. F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1655201
title: Materials Data on H12CN10O3 by Materials Project

description: CN7H3O2(NH2)2NH3H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ammonia molecules, four water molecules, and four CN7H3O2 clusters. In each CN7H3O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. There are seven inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.31 Å. In the second N1- site, N1- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.05 Å) and one longer (1.06 Å) N–H bond length. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the fourth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom. The N–N bond length is 1.34 Å. In the fifth N1- site, N1- is bonded in a distorted water-like geometry to two N1- atoms. The N–N bond length is 1.32 Å. In the sixth N1- site, N1- is bonded in a 3-coordinate geometry to two N1- and one H1+ atom. The N–H bond length is 1.83 Å. In the seventh N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) N–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two N1- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.
DOI: 10.17188/1655202
title: Materials Data on LiEu2Hg by Materials Project

description: LiEu2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Li–Eu bond lengths are 3.40 Å. Eu is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Hg atoms. All Eu–Hg bond lengths are 3.40 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1655203
title: Materials Data on KMoPO6 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: 10.17188/1655204
title: Materials Data on Li3ErBr6 by Materials Project

description: Li3ErBr6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–Br bond distances ranging from 2.75–2.88 Å. In the second Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent LiBr6 octahedra, edges with three equivalent ErBr6 octahedra, and edges with five LiBr6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Li–Br bond distances ranging from 2.74–2.91 Å. In the third Li1+ site, Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with two equivalent ErBr6 octahedra, corners with four LiBr6 octahedra, edges with two equivalent ErBr6 octahedra, and edges with four LiBr6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–Br bond distances ranging from 2.74–2.94 Å. Er3+ is bonded to six Br1- atoms to form ErBr6 octahedra that share corners with two equivalent LiBr6 octahedra and edges with eight LiBr6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Er–Br bond lengths are 2.79 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom. In the third Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Er3+ atom.
DOI: 10.17188/1655205
title: Materials Data on K3MoBr6 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: 10.17188/1655206
title: Materials Data on Fe3H16C4(SeN)4 by Materials Project

description: Fe3C4H16(NSe)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four N3- and two equivalent Se2- atoms to form corner-sharing FeSe2N4 octahedra. There are two shorter (2.01 Å) and two longer (2.04 Å) Fe–N bond lengths. Both Fe–Se bond lengths are 2.43 Å. In the second Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe2N4 octahedra and edges with two equivalent FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Fe–Se bond distances ranging from 2.34–2.39 Å. There are two inequivalent C+1.25- sites. In the first C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.25- site, C+1.25- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.48 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Fe3+, one C+1.25-, and two H1+ atoms to form distorted corner-sharing NFeH2C tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to one Fe3+, one C+1.25-, and two H1+ atoms to form distorted corner-sharing NFeH2C tetrahedra. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.25- atom. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms.
DOI: 10.17188/1655207
title: Materials Data on V3CrGaSe8 by Materials Project

description: V3CrGaSe8 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V+3.33+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.46–2.69 Å. Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent VSe6 octahedra. There are three shorter (2.50 Å) and three longer (2.60 Å) Cr–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three equivalent CrSe6 octahedra and corners with nine equivalent VSe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.46 Å) and one longer (2.48 Å) Ga–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent V+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent V+3.33+ and one Cr3+ atom. In the third Se2- site, Se2- is bonded to three equivalent V+3.33+ and one Ga3+ atom to form a mixture of edge and corner-sharing SeV3Ga tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent V+3.33+, one Cr3+, and one Ga3+ atom to form a mixture of edge and corner-sharing SeV2CrGa tetrahedra.
DOI: 10.17188/1655209
title: Materials Data on AlSiAgO4 by Materials Project

description: AgAlSiO4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.34 Å) Ag–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1655210
title: Materials Data on K2InAuI6 by Materials Project

description: K2AuInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent InI6 octahedra. All K–I bond lengths are 4.20 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.95 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.00 Å. I1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Au1+, and one In3+ atom.
DOI: 10.17188/1655212
title: Materials Data on TaTiAlO6 by Materials Project

description: AlTiTaO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom.