cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1675553
title: Materials Data on Sr3Ca(SnO3)4 by Materials Project

description: Sr3Ca(SnO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.92 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.87 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Sn4+ atoms.
DOI: 10.17188/1675554
title: Materials Data on CaPNO11 by Materials Project

description: CaPO9NO2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of two nitrous acid molecules and one CaPO9 sheet oriented in the (0, 0, 1) direction. In the CaPO9 sheet, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.14–3.07 Å. P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.49–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ca and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one P and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom.
DOI: 10.17188/1675555
title: Materials Data on ThSiO3 by Materials Project

description: ThSiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent O atoms to form ThO12 cuboctahedra that share corners with twelve equivalent ThO12 cuboctahedra, faces with six equivalent ThO12 cuboctahedra, and faces with eight equivalent SiO6 octahedra. All Th–O bond lengths are 2.75 Å. Si is bonded to six equivalent O atoms to form SiO6 octahedra that share corners with six equivalent SiO6 octahedra and faces with eight equivalent ThO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Si–O bond lengths are 1.94 Å. O is bonded in a distorted linear geometry to four equivalent Th and two equivalent Si atoms.
DOI: 10.17188/1675556
title: Materials Data on Cs2Mn(Cl2O)2 by Materials Project

description: Cs2Mn(OCl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to two equivalent O and eight Cl atoms. There are one shorter (3.26 Å) and one longer (3.76 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.53–3.82 Å. Mn is bonded in a distorted octahedral geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 1.72 Å. All Mn–Cl bond lengths are 2.36 Å. O is bonded in a single-bond geometry to two equivalent Cs and one Mn atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Mn atom.
DOI: 10.17188/1675557
title: Materials Data on AgMo6(SeS)4 by Materials Project

description: Mo6Ag(SeS)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.55 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.62 Å. There are one shorter (2.44 Å) and one longer (2.47 Å) Mo–S bond lengths. In the third Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.43–2.49 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to three Se2- and two S2- atoms to form MoSe3S2 square pyramids that share corners with four MoSe3S2 square pyramids and edges with five MoSe2S3 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.52–2.66 Å. There are one shorter (2.43 Å) and one longer (2.55 Å) Mo–S bond lengths. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.65 Å) Mo–Se bond lengths. There are two shorter (2.46 Å) and one longer (2.57 Å) Mo–S bond lengths. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.53 Å) and one longer (2.56 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.46–2.49 Å. Ag1+ is bonded in a distorted body-centered cubic geometry to four Se2- and four S2- atoms. There are a spread of Ag–Se bond distances ranging from 2.50–3.16 Å. There are a spread of Ag–S bond distances ranging from 3.29–3.37 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.50+ and one Ag1+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.50+ and one Ag1+ atom.
DOI: 10.17188/1675558
title: Materials Data on La3Mg by Materials Project

description: MgLa3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Mg is bonded in a 10-coordinate geometry to ten La atoms. There are a spread of Mg–La bond distances ranging from 3.45–3.77 Å. There are two inequivalent La sites. In the first La site, La is bonded to four equivalent Mg and eight La atoms to form a mixture of distorted edge, corner, and face-sharing LaLa8Mg4 cuboctahedra. There are a spread of La–La bond distances ranging from 3.53–3.73 Å. In the second La site, La is bonded to three equivalent Mg and nine La atoms to form distorted LaLa9Mg3 cuboctahedra that share corners with eighteen equivalent LaLa9Mg3 cuboctahedra, edges with twelve LaLa8Mg4 cuboctahedra, and faces with fourteen LaLa8Mg4 cuboctahedra. There are four shorter (3.66 Å) and two longer (3.71 Å) La–La bond lengths.
DOI: 10.17188/1675559
title: Materials Data on Mg2Ti3FeS8 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: 10.17188/1675560
title: Materials Data on UFeC2 by Materials Project

description: UFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded to five equivalent C4- atoms to form a mixture of distorted corner and edge-sharing UC5 square pyramids. There are one shorter (2.31 Å) and four longer (2.50 Å) U–C bond lengths. Fe2+ is bonded to four equivalent C4- atoms to form FeC4 tetrahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Fe–C bond lengths are 2.06 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to four equivalent Fe2+ and one C4- atom. The C–C bond length is 1.50 Å. In the second C4- site, C4- is bonded to five equivalent U6+ and one C4- atom to form CU5C octahedra that share corners with four equivalent CU5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CU5C octahedra. The corner-sharing octahedral tilt angles are 15°.
DOI: 10.17188/1675561
title: Materials Data on Ti 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: 10.17188/1675562
title: Materials Data on RbLiCu2H3(SO5)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: 10.17188/1675563
title: Materials Data on VH12C2S2(O2F)6 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: 10.17188/1675564
title: Materials Data on Na2AgSbCl6 by Materials Project

description: (Na)2AgSbCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight natrium molecules and one AgSbCl6 framework. In the AgSbCl6 framework, Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent SbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.68 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent AgCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.65 Å. Cl1- is bonded in a linear geometry to one Ag1+ and one Sb3+ atom.
DOI: 10.17188/1675565
title: Materials Data on Ce2NCl3 by Materials Project

description: Ce2NCl3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. Both Ce–N bond lengths are 2.33 Å. There are a spread of Ce–Cl bond distances ranging from 2.86–3.37 Å. N3- is bonded to four equivalent Ce3+ atoms to form edge-sharing NCe4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Ce3+ atoms.
DOI: 10.17188/1675566
title: Materials Data on K3Nb4Mo4(PO4)12 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: 10.17188/1675567
title: Materials Data on KMnVO4 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: 10.17188/1675568
title: Materials Data on MgZn by Materials Project

description: MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with nine ZnMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.98–3.06 Å. There are two shorter (2.93 Å) and two longer (2.97 Å) Mg–Zn bond lengths. In the second Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with eight equivalent ZnMg6Zn4 cuboctahedra, corners with twelve MgMg8Zn4 cuboctahedra, edges with five ZnMg6Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with eight MgMg8Zn4 cuboctahedra, and faces with twelve ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with six ZnMg4Zn8 cuboctahedra, edges with twelve MgMg4Zn8 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Zn bond distances ranging from 2.89–3.05 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and four equivalent Zn atoms to form distorted ZnMg6Zn4 cuboctahedra that share corners with eight ZnMg6Zn4 cuboctahedra, corners with sixteen MgMg8Zn4 cuboctahedra, edges with two MgMg8Zn4 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. All Zn–Zn bond lengths are 2.97 Å. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with twelve ZnMg4Zn8 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, edges with eleven ZnMg4Zn8 cuboctahedra, faces with eight ZnMg6Zn4 cuboctahedra, and faces with twelve MgMg8Zn4 cuboctahedra. There are two shorter (2.91 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg6Zn6 cuboctahedra, corners with sixteen ZnMg4Zn8 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg8Zn4 cuboctahedra, faces with ten MgMg8Zn4 cuboctahedra, and faces with ten ZnMg6Zn4 cuboctahedra. Both Zn–Zn bond lengths are 3.05 Å.
DOI: 10.17188/1675569
title: Materials Data on PmMg2Sc by Materials Project

description: Mg2PmSc is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Sc atoms. All Mg–Pm bond lengths are 3.24 Å. All Mg–Sc bond lengths are 3.24 Å. Pm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Sc atoms. All Pm–Sc bond lengths are 3.74 Å. Sc is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Pm atoms.
DOI: 10.17188/1675572
title: Materials Data on Li3SbS3 by Materials Project

description: Li3SbS3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.58 Å. Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.47 Å. S2- is bonded to four equivalent Li1+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SLi4Sb trigonal bipyramids.
DOI: 10.17188/1675573
title: Materials Data on Th4Al by Materials Project

description: Th4Al is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Th4Al clusters. Th is bonded in a single-bond geometry to one Al atom. The Th–Al bond length is 2.85 Å. Al is bonded in a tetrahedral geometry to four equivalent Th atoms.
DOI: 10.17188/1675575
title: Materials Data on Sr2Y4Fe2Cu2O13 by Materials Project

description: Sr2Y4Fe2Cu2O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.93 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent FeO5 trigonal bipyramids, and edges with two equivalent CuO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.28–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.50 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five equivalent CuO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five equivalent FeO5 trigonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.19 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+, one Fe3+, and one Cu2+ atom to form distorted OY2FeCu tetrahedra that share corners with six OY4 tetrahedra and edges with two equivalent OSr2Y2FeCu octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two Y3+, one Fe3+, and one Cu2+ atom to form distorted OSr2Y2FeCu octahedra that share corners with four equivalent OY4 tetrahedra, an edgeedge with one OSr2Y2FeCu octahedra, and edges with three OY4 tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OSr2Y2FeCu octahedra, corners with six OY4 tetrahedra, and edges with three OY4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–57°. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY2FeCu tetrahedra, edges with two equivalent OSr2Y2FeCu octahedra, and edges with two equivalent OY4 tetrahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Fe3+, and one Cu2+ atom.
DOI: 10.17188/1675576
title: Materials Data on Cd2Mo3O8 by Materials Project

description: Mo3Cd2O8 is Marcasite-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with three equivalent CdO4 tetrahedra, an edgeedge with one CdO6 octahedra, and edges with four equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–O bond distances ranging from 2.02–2.18 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with nine equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are one shorter (2.21 Å) and three longer (2.22 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent MoO6 octahedra, corners with three equivalent CdO4 tetrahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.30 Å) and three longer (2.43 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mo4+ and two Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mo4+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded to three equivalent Mo4+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdMo3 tetrahedra.