cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193950
title: Materials Data on Sr2FeMoO6 by Materials Project

description: Sr2FeMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MoO6 octahedra, and faces with four equivalent FeO6 octahedra. There are eight shorter (2.82 Å) and four longer (2.85 Å) Sr–O bond lengths. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.92 Å) and four longer (2.02 Å) Mo–O bond length. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Mo6+, and one Fe2+ atom. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Mo6+, and one Fe2+ atom to form a mixture of distorted face, edge, and corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
DOI: 10.17188/1193951
title: Materials Data on CoO by Materials Project

description: CoO is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Co2+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. There is one shorter (1.97 Å) and three longer (2.00 Å) Co–O bond length. O2- is bonded to four equivalent Co2+ atoms to form corner-sharing OCo4 tetrahedra.
DOI: 10.17188/1193952
title: Materials Data on ErPt3 by Materials Project

description: ErPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to twelve equivalent Pt atoms to form a mixture of corner and face-sharing ErPt12 cuboctahedra. All Er–Pt bond lengths are 2.90 Å. Pt is bonded in a distorted square co-planar geometry to four equivalent Er atoms.
DOI: 10.17188/1193953
title: Materials Data on KNaFe(Si2O5)2 by Materials Project

description: KNaFe(Si2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.46 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.72 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five SiO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.30 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one FeO5 trigonal bipyramid. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and corners with two equivalent FeO5 trigonal bipyramids. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Fe2+, and one Si4+ atom to form distorted edge-sharing ONa2FeSi trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Na1+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1193954
title: Materials Data on LiMnBO3 by Materials Project

description: LiMnBO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six equivalent MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six equivalent LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.11–2.20 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn2+, and one B3+ atom.
DOI: 10.17188/1193955
title: Materials Data on HgWO4 by Materials Project

description: HgWO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.79–2.22 Å. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Hg2+ atom.
DOI: 10.17188/1193956
title: Materials Data on YVO4 by Materials Project

description: YVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.45 Å) Y–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one V5+ atom.
DOI: 10.17188/1193957
title: Materials Data on CaCrP2O7 by Materials Project

description: CaCrP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.86 Å. Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.47 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 three equivalent CrO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Cr2+, and one P5+ atom.
DOI: 10.17188/1193958
title: Materials Data on Ni(PO3)2 by Materials Project

description: Ni(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are two shorter (2.03 Å) and four longer (2.10 Å) Ni–O bond lengths. 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 three NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni2+ and one P5+ atom.
DOI: 10.17188/1193959
title: Materials Data on TbFe3(BO3)4 by Materials Project

description: TbFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tb3+ is bonded to six equivalent O2- atoms to form distorted TbO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Tb–O bond lengths are 2.37 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TbO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Tb3+, one Fe3+, and one B3+ atom.
DOI: 10.17188/1193960
title: Materials Data on K2Mn(SeO3)2 by Materials Project

description: K2Mn(SeO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.86 Å) and six longer (3.09 Å) K–O bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.25 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mn2+, and one Se4+ atom.
DOI: 10.17188/1193961
title: Materials Data on BaNiO3 by Materials Project

description: BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.
DOI: 10.17188/1193962
title: Materials Data on Mg2Mo3O8 by Materials Project

description: Mg2Mo3O8 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent MgO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.12 Å) and three longer (2.18 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are one shorter (2.00 Å) and three longer (2.07 Å) Mg–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 2.03–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Mo4+ atoms to form distorted OMg2Mo2 tetrahedra that share corners with two equivalent OMg2Mo2 tetrahedra, a cornercorner with one OMgMo3 trigonal pyramid, edges with two equivalent OMg2Mo2 tetrahedra, and an edgeedge with one OMgMo3 trigonal pyramid. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OMgMo3 trigonal pyramids.
DOI: 10.17188/1193963
title: Materials Data on YGa2 by Materials Project

description: YGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing YGa12 cuboctahedra. All Y–Ga bond lengths are 3.19 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.43 Å.
DOI: 10.17188/1193964
title: Materials Data on K3MnO4 by Materials Project

description: K3MnO4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent O atoms to form distorted KO4 trigonal pyramids that share corners with four equivalent MnO4 tetrahedra and corners with four equivalent KO4 trigonal pyramids. All K–O bond lengths are 2.62 Å. In the second K site, K is bonded in a 8-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.92 Å. Mn is bonded to four equivalent O atoms to form MnO4 tetrahedra that share corners with eight equivalent KO4 trigonal pyramids. All Mn–O bond lengths are 1.73 Å. O is bonded in a 1-coordinate geometry to three K and one Mn atom.
DOI: 10.17188/1193965
title: Materials Data on K6Co2O7 by Materials Project

description: K6Co2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.08 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.03 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.34 Å. Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co4+ atom.
DOI: 10.17188/1193966
title: Materials Data on Mn2V2O7 by Materials Project

description: Mn2V2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.38 Å. Mn2+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.13–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V5+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1193967
title: Materials Data on BaCo2(AsO4)2 by Materials Project

description: BaCo2(AsO4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent BaO12 cuboctahedra, edges with six equivalent AsO4 tetrahedra, and faces with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are six shorter (2.98 Å) and six longer (3.27 Å) Ba–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent AsO4 tetrahedra, edges with three equivalent CoO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Co–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CoO6 octahedra and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 53–57°. There is one shorter (1.70 Å) and three longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Co2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one As5+ atom.
DOI: 10.17188/1193968
title: Materials Data on Rb2W2O7 by Materials Project

description: Rb2W2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.06 Å. W6+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of W–O bond distances ranging from 1.81–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded to two equivalent Rb1+ and two equivalent W6+ atoms to form a mixture of distorted corner and edge-sharing ORb2W2 tetrahedra. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1193969
title: Materials Data on Ca4Al6WO16 by Materials Project

description: Ca4Al6WO16 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 trigonal pyramids that share a cornercorner with one WO4 tetrahedra and corners with six equivalent AlO4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.34 Å) Ca–O bond lengths. W6+ is bonded to four equivalent O2- atoms to form WO4 tetrahedra that share corners with four equivalent CaO4 trigonal pyramids. All W–O bond lengths are 1.81 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent CaO4 trigonal pyramids. All Al–O bond lengths are 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ca2+ and one W6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.