cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282350
title: Materials Data on La2MgIrO6 by Materials Project

description: MgLa2IrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent IrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are a spread of Mg–O bond distances ranging from 2.07–2.09 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–29°. There are four shorter (2.04 Å) and two longer (2.05 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, two equivalent La3+, and one Ir4+ atom to form distorted corner-sharing OLa2MgIr tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Ir4+ atom.
DOI: 10.17188/1282351
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.93 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.24–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1282352
title: Materials Data on CuI by Materials Project

description: CuI is Zincblende, Sphalerite structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.61–2.67 Å. In the second Cu1+ site, Cu1+ is bonded to four I1- atoms to form corner-sharing CuI4 tetrahedra. There are a spread of Cu–I bond distances ranging from 2.59–2.66 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra. In the second I1- site, I1- is bonded to four Cu1+ atoms to form corner-sharing ICu4 tetrahedra.
DOI: 10.17188/1282353
title: Materials Data on Y2O3 by Materials Project

description: Y2O3 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.29 Å. O2- is bonded to four equivalent Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra.
DOI: 10.17188/1282354
title: Materials Data on Mo3N2 (SG:123) 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: 10.17188/1282355
title: Materials Data on Cu9Se8 by Materials Project

description: Cu9Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.57 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.56 Å. In the third Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.54 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.48 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.51 Å. In the sixth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.51 Å. In the seventh Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.50 Å. In the eighth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.28–2.48 Å. In the ninth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.32–2.60 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Cu+1.78+ atoms to form distorted SeCu6 octahedra that share corners with three equivalent SeCu4 tetrahedra and edges with six equivalent SeCu6 octahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the fourth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form SeCu4 tetrahedra that share corners with three equivalent SeCu6 octahedra and corners with nine SeCu4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–73°.
DOI: 10.17188/1282356
title: Materials Data on MgNb2(PbO3)3 by Materials Project

description: Pb3MgNb2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.95–2.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.23 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.02 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.17 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Nb5+, and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and three Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Pb2+ atoms.
DOI: 10.17188/1282357
title: Materials Data on In2S3 by Materials Project

description: In2S3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the third In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.55 Å. In the fourth In3+ site, In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.42–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fifth S2- site, S2- is bonded in a water-like geometry to two In3+ atoms. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms.
DOI: 10.17188/1282358
title: Materials Data on Fe3N by Materials Project

description: Fe3N is Upper Bainite-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the second Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. In the third Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.91 Å. In the fourth Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. Both Fe–N bond lengths are 1.90 Å. There are five inequivalent N sites. In the first N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the third N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fourth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the fifth N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 50°.
DOI: 10.17188/1282359
title: Materials Data on Sm3S4 by Materials Project

description: Sm3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sm+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing SmS4 tetrahedra. All Sm–S bond lengths are 2.67 Å. S2- is bonded in a trigonal planar geometry to three equivalent Sm+2.67+ atoms.
DOI: 10.17188/1282362
title: Materials Data on Tb2S3 by Materials Project

description: Tb2S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.73–3.14 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tb–S bond distances ranging from 2.76–2.97 Å. In the third Tb3+ site, Tb3+ is bonded to eight S2- atoms to form distorted edge-sharing TbS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.78–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing STb5 trigonal bipyramids. In the third S2- site, S2- is bonded to five Tb3+ atoms to form a mixture of distorted edge, corner, and face-sharing STb5 square pyramids.
DOI: 10.17188/1282365
title: Materials Data on Lu2Se3 by Materials Project

description: Lu2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.81–3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.82–3.13 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Lu–Se bond distances ranging from 2.83–3.20 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Lu3+ atoms. In the third Se2- site, Se2- is bonded to five Lu3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLu5 square pyramids.
DOI: 10.17188/1282367
title: Materials Data on Cu9Se5 by Materials Project

description: Cu9Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.51 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.
DOI: 10.17188/1282368
title: Materials Data on Y2Se3 by Materials Project

description: Y2Se3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.14 Å. In the second Y3+ site, Y3+ is bonded to eight Se2- atoms to form distorted edge-sharing YSe8 hexagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.90–3.22 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.27 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids.
DOI: 10.17188/1282374
title: Materials Data on H2O by Materials Project

description: H2O crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four H2O ribbons oriented in the (1, 0, 0) direction. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.31 Å) H–O bond length. 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.
DOI: 10.17188/1282376
title: Materials Data on CuGe2P3 by Materials Project

description: CuGe2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two CuGe2P3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.20 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.29 Å) Cu–P bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra and corners with five GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.32–2.38 Å. In the fourth Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with eight GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.35–2.41 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the fourth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth P3- site, P3- is bonded to one Cu1+ and three Ge4+ atoms to form corner-sharing PCuGe3 tetrahedra. In the sixth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms.
DOI: 10.17188/1282379
title: Materials Data on U11O5 by Materials Project

description: U11O5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one U11O5 ribbon oriented in the (1, 0, 0) direction. there are eleven inequivalent U sites. In the first U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.20 Å. In the second U site, U is bonded in an L-shaped geometry to two equivalent O atoms. Both U–O bond lengths are 2.24 Å. In the third U site, U is bonded in a linear geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) U–O bond lengths. In the fourth U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) U–O bond lengths. In the fifth U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.17 Å. In the sixth U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.18 Å. In the seventh U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) U–O bond lengths. In the eighth U site, U is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.44 Å) U–O bond lengths. In the ninth U site, U is bonded in a 3-coordinate geometry to three O atoms. There are a spread of U–O bond distances ranging from 2.26–2.42 Å. In the tenth U site, U is bonded in a linear geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) U–O bond lengths. In the eleventh U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) U–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four U atoms to form distorted corner-sharing OU4 tetrahedra. In the second O site, O is bonded to four U atoms to form corner-sharing OU4 trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to four U atoms. In the fourth O site, O is bonded to four U atoms to form corner-sharing OU4 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four U atoms.