cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679095
title: Materials Data on Er(AlSi)2 by Materials Project

description: Er(AlSi)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded to six equivalent Si atoms to form distorted ErSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent ErSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Er–Si bond lengths are 2.94 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent ErSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent ErSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are three shorter (2.51 Å) and one longer (2.52 Å) Al–Si bond lengths. Si is bonded to three equivalent Er and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiEr3Al4 pentagonal bipyramids.
DOI: 10.17188/1679096
title: Materials Data on Ba4Y2Cu7O15 by Materials Project

description: Y2Ba4Cu7O15 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.44 Å. There are four inequivalent Cu+2.29+ sites. In the first Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.28 Å. In the second Cu+2.29+ site, Cu+2.29+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.30 Å. In the third Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. In the fourth Cu+2.29+ site, Cu+2.29+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.96 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.29+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.29+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 12°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.29+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.29+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.29+ atoms.
DOI: 10.17188/1679097
title: Materials Data on Li2AlCoO4 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: 10.17188/1679098
title: Materials Data on TiCrAgS4 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: 10.17188/1679099
title: Materials Data on Al(C2N3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1679100
title: Materials Data on NaP3H24(N2O7)2 by Materials Project

description: NaP3H16(NO7)2(NH4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaP3H16(NO7)2 framework. In the NaP3H16(NO7)2 framework, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.67 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. 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 O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one P5+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.
DOI: 10.17188/1679101
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.95 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.28 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.15 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.07 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.03 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.21 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to eight Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.56 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 3-coordinate geometry to four Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.
DOI: 10.17188/1679102
title: Materials Data on Hf3Ni by Materials Project

description: Hf3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to eight equivalent Hf and four equivalent Ni atoms to form distorted HfHf8Ni4 cuboctahedra that share corners with four equivalent NiHf12 cuboctahedra, corners with fourteen equivalent HfHf8Ni4 cuboctahedra, edges with six equivalent NiHf12 cuboctahedra, edges with twelve equivalent HfHf8Ni4 cuboctahedra, faces with four equivalent NiHf12 cuboctahedra, and faces with sixteen equivalent HfHf8Ni4 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 2.87–3.06 Å. There are two shorter (2.96 Å) and two longer (3.00 Å) Hf–Ni bond lengths. Ni is bonded to twelve equivalent Hf atoms to form NiHf12 cuboctahedra that share corners with six equivalent NiHf12 cuboctahedra, corners with twelve equivalent HfHf8Ni4 cuboctahedra, edges with eighteen equivalent HfHf8Ni4 cuboctahedra, faces with eight equivalent NiHf12 cuboctahedra, and faces with twelve equivalent HfHf8Ni4 cuboctahedra.
DOI: 10.17188/1679104
title: Materials Data on Li2V3WO8 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: 10.17188/1679105
title: Materials Data on LiVP2HO8 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: 10.17188/1679106
title: Materials Data on USe2O9 by Materials Project

description: USe2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.44 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one U6+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se6+ atoms.
DOI: 10.17188/1679107
title: Materials Data on Cu(BrO4)2 by Materials Project

description: Cu(O4Br)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(O4Br)2 sheets oriented in the (0, 0, 1) direction. Cu is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.75–2.41 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.64 Å. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.66 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Cu and one Br atom. The O–Br bond length is 1.83 Å. Br is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1679108
title: Materials Data on Ba2UCoO6 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: 10.17188/1679109
title: Materials Data on Ag3BiBr6 by Materials Project

description: (Ag)2AgBiBr6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight silver molecules and one AgBiBr6 framework. In the AgBiBr6 framework, Ag1+ is bonded to six equivalent Br1- atoms to form AgBr6 octahedra that share corners with six equivalent BiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Br bond lengths are 2.75 Å. Bi3+ is bonded to six equivalent Br1- atoms to form BiBr6 octahedra that share corners with six equivalent AgBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Br bond lengths are 2.83 Å. Br1- is bonded in a linear geometry to one Ag1+ and one Bi3+ atom.
DOI: 10.17188/1679110
title: Materials Data on K3TiCl6 by Materials Project

description: K3TiCl6 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 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.55 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.05–3.61 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.25–3.78 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.43–2.45 Å. In the second Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.41–2.50 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five K1+ and one Ti3+ atom.
DOI: 10.17188/1679111
title: Materials Data on Ba7GeB3BrO13 by Materials Project

description: Ba7B3GeO13Br crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.08 Å. There are one shorter (3.19 Å) and one longer (3.36 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.02 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and two equivalent Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. There are one shorter (3.38 Å) and one longer (3.79 Å) Ba–Br bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ge4+ atom. Br1- is bonded in a 4-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1679113
title: Materials Data on Ce2NiPt by Materials Project

description: Ce2PtNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ni atoms. All Ce–Pt bond lengths are 2.91 Å. There are one shorter (2.98 Å) and two longer (3.10 Å) Ce–Ni bond lengths. In the second Ce site, Ce is bonded in a 7-coordinate geometry to three equivalent Pt and four equivalent Ni atoms. There are two shorter (3.04 Å) and one longer (3.05 Å) Ce–Pt bond lengths. All Ce–Ni bond lengths are 2.90 Å. Pt is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. Both Pt–Ni bond lengths are 2.88 Å. Ni is bonded in a 9-coordinate geometry to seven Ce and two equivalent Pt atoms.
DOI: 10.17188/1679114
title: Materials Data on LiV3O5F3 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: 10.17188/1679115
title: Materials Data on LiFe(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: 10.17188/1679116
title: Materials Data on Ba3MnSb2O9 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: 10.17188/1679117
title: Materials Data on K3ReC4(N2O)2 by Materials Project

description: K3ReC4(N2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.92 Å) and two longer (3.31 Å) K–N bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.94–3.36 Å. There are one shorter (2.66 Å) and one longer (2.73 Å) K–O bond lengths. Re5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Re–O bond lengths are 1.81 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Re5+ atom.
DOI: 10.17188/1679118
title: Materials Data on UMo5O16 by Materials Project

description: UMo5O16 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. U6+ is bonded to eight O2- atoms to form corner-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 2.08–2.51 Å. There are three inequivalent Mo+5.20+ sites. In the first Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the second Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the third Mo+5.20+ site, Mo+5.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo+5.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two equivalent Mo+5.20+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.20+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Mo+5.20+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo+5.20+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo+5.20+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo+5.20+ atoms.