cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737262
title: Materials Data on BaAl5O9 by Materials Project

description: BaAl5O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are six shorter (2.79 Å) and three longer (3.30 Å) Ba–O bond lengths. 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 four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.88 Å) and four longer (1.95 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six equivalent AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Al atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ba and three Al atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Al atoms.
DOI: 10.17188/1737264
title: Materials Data on MnCdO2 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: 10.17188/1737265
title: Materials Data on Tm5Co19P12 by Materials Project

description: Tm5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six equivalent P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. All Tm–P bond lengths are 2.79 Å. In the second Tm3+ site, Tm3+ is bonded to six P3- atoms to form distorted TmP6 pentagonal pyramids that share corners with four equivalent TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TmP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TmP6 pentagonal pyramids. There are a spread of Tm–P bond distances ranging from 2.81–2.85 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TmP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three TmP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.32 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.22 Å) and four longer (2.58 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TmP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TmP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.21–2.33 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight TmP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TmP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.19 Å) and two longer (2.21 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.15 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tm3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.11+ atoms.
DOI: 10.17188/1737266
title: Materials Data on Tl2Pd3Se2 by Materials Project

description: Pd3Tl2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to four Tl and two equivalent Se atoms. There are two shorter (2.95 Å) and two longer (3.09 Å) Pd–Tl bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing TlPd6Se2 hexagonal bipyramids. Both Tl–Se bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Tl atom.
DOI: 10.17188/1737267
title: Materials Data on BaSr by Materials Project

description: BaSr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Ba–Ba bond lengths are 4.27 Å. All Ba–Sr bond lengths are 4.22 Å. Sr is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Sr–Sr bond lengths are 4.27 Å.
DOI: 10.17188/1737268
title: Materials Data on Si(H3C)4 by Materials Project

description: Si(CH3)4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylsilane molecules. Si4+ is bonded in a tetrahedral geometry to four C4- atoms. All Si–C bond lengths are 1.89 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.
DOI: 10.17188/1737269
title: Materials Data on Li3V2F12 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: 10.17188/1737271
title: Materials Data on Na2LaH2C5O11 by Materials Project

description: Na2LaC5H2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.73 Å. There are five inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one La3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one La3+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one La3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.
DOI: 10.17188/1737272
title: Materials Data on Ir(N2Cl3)2 by Materials Project

description: IrCl6(N2)2 is Fluorite structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of four nitrogen molecules and two IrCl6 clusters. In each IrCl6 cluster, Ir4+ is bonded in an octahedral geometry to six Cl1- atoms. There are one shorter (2.27 Å) and five longer (2.31 Å) Ir–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ir4+ atom.
DOI: 10.17188/1737273
title: Materials Data on Cr(SO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1737274
title: Materials Data on DyHo3 by Materials Project

description: Ho3Dy is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with twelve equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen HoDy4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Dy bond lengths are 3.53 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Dy atoms to form HoDy4Ho8 cuboctahedra that share corners with four equivalent HoDy4Ho8 cuboctahedra, corners with eight equivalent DyHo12 cuboctahedra, edges with twenty-four HoDy4Ho8 cuboctahedra, faces with six equivalent DyHo12 cuboctahedra, and faces with twelve HoDy4Ho8 cuboctahedra. All Ho–Dy bond lengths are 3.53 Å. Dy is bonded to twelve Ho atoms to form DyHo12 cuboctahedra that share corners with four equivalent DyHo12 cuboctahedra, corners with eight equivalent HoDy4Ho8 cuboctahedra, edges with eight equivalent DyHo12 cuboctahedra, edges with sixteen equivalent HoDy4Ho8 cuboctahedra, faces with four equivalent DyHo12 cuboctahedra, and faces with fourteen HoDy4Ho8 cuboctahedra.
DOI: 10.17188/1737275
title: Materials Data on Tm5TeSe4 by Materials Project

description: Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing TmTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Tm–Te bond lengths are 3.08 Å. All Tm–Se bond lengths are 2.80 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.82 Å) and three longer (2.89 Å) Tm–Se bond lengths. In the third Tm site, Tm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.85 Å. Te is bonded to six equivalent Tm atoms to form TeTm6 octahedra that share corners with six equivalent SeTm6 octahedra, edges with six equivalent TeTm6 octahedra, and edges with six equivalent SeTm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with three equivalent TeTm6 octahedra, corners with three equivalent SeTm6 octahedra, edges with three equivalent TeTm6 octahedra, and edges with nine SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1737276
title: Materials Data on Pt(I3N2)2 by Materials Project

description: Pt(N2I3)2 is Copper structured and crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two Pt(N2I3)2 clusters. Pt2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pt–I bond distances ranging from 2.54–2.82 Å. N1+ is bonded in a bent 120 degrees geometry to two I1- atoms. There are one shorter (1.99 Å) and one longer (2.39 Å) N–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Pt2+ and two equivalent N1+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to one Pt2+ and two equivalent N1+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Pt2+ atom.
DOI: 10.17188/1737277
title: Materials Data on Sr2VMoO6 by Materials Project

description: Sr2VMoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/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 VO6 octahedra, and faces with four equivalent MoO6 octahedra. There are eight shorter (2.82 Å) and four longer (2.84 Å) Sr–O bond lengths. V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent MoO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All V–O bond lengths are 1.97 Å. Mo6+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four equivalent VO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.97 Å) and four longer (2.05 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one V2+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent V2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1737278
title: Materials Data on Nd3MoO7 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: 10.17188/1737279
title: Materials Data on NaNi5O6 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: 10.17188/1737280
title: Materials Data on H6C2SeO by Materials Project

description: (CH3)2SeO is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four methane molecules and two selenium oxide(1:2) molecules.
DOI: 10.17188/1737281
title: Materials Data on CeInPt4 by Materials Project

description: CeInPt4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Ce–Pt bond lengths are 3.19 Å. Pt1- is bonded to three equivalent Ce3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtCe3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.73 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.18 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.
DOI: 10.17188/1737282
title: Materials Data on H2 by Materials Project

description: H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.
DOI: 10.17188/1737283
title: Materials Data on Cs2MnH12(SeO7)2 by Materials Project

description: Cs2MnH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.38 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third 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 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.
DOI: 10.17188/1737284
title: Materials Data on Rb2NbTlF6 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: 10.17188/1737285
title: Materials Data on Ca8Mo7O20 by Materials Project

description: Ca8Mo7O20 crystallizes in the tetragonal I4/m 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 2.22–2.76 Å. There are three inequivalent Mo+3.43+ sites. In the first Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four MoO5 square pyramids. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.97–2.13 Å. In the second Mo+3.43+ site, Mo+3.43+ is bonded to five O2- atoms to form MoO5 square pyramids that share a cornercorner with one MoO6 octahedra and corners with four equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.04 Å) and one longer (2.07 Å) Mo–O bond lengths. In the third Mo+3.43+ site, Mo+3.43+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. There are two shorter (2.10 Å) and four longer (2.16 Å) Mo–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two Mo+3.43+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form OCa4 tetrahedra that share corners with four equivalent OCa4Mo2 octahedra and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 48°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two Mo+3.43+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ca2+ and two Mo+3.43+ atoms to form OCa4Mo2 octahedra that share a cornercorner with one OCa4Mo2 octahedra, corners with four equivalent OCa4 tetrahedra, and corners with four equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mo+3.43+ atoms to form OCa2Mo2 trigonal pyramids that share corners with two equivalent OCa4Mo2 octahedra, corners with two equivalent OCa4 tetrahedra, and corners with two equivalent OCa2Mo2 trigonal pyramids. The corner-sharing octahedral tilt angles are 49°.