cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269300
title: Materials Data on Ti4S8Br6O by Materials Project

description: Ti4S8O(Br)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four hydrobromic acid molecules and four Ti4S8O clusters. In each Ti4S8O cluster, there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.42–2.53 Å. The Ti–O bond length is 2.04 Å. In the second Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.53 Å. The Ti–O bond length is 2.05 Å. In the third Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are two shorter (2.41 Å) and two longer (2.52 Å) Ti–S bond lengths. The Ti–O bond length is 2.03 Å. In the fourth Ti3+ site, Ti3+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Ti–S bond distances ranging from 2.41–2.52 Å. The Ti–O bond length is 2.04 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. The S–S bond length is 2.05 Å. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to two Ti3+ and one S2- atom. O2- is bonded in a distorted tetrahedral geometry to four Ti3+ atoms.
DOI: 10.17188/1269301
title: Materials Data on SrGaBO4 by Materials Project

description: SrGaBO4 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.97 Å. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1269302
title: Materials Data on Ag2BrNO3 by Materials Project

description: Ag2NO3Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six O2- and two equivalent Br1- atoms to form distorted AgBr2O6 hexagonal bipyramids that share corners with two equivalent AgBr2O6 hexagonal bipyramids, corners with five equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr3O4 pentagonal bipyramids, faces with two equivalent AgBr2O6 hexagonal bipyramids, and a faceface with one AgBr3O4 pentagonal bipyramid. There are a spread of Ag–O bond distances ranging from 2.67–2.98 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Ag–Br bond lengths. In the second Ag1+ site, Ag1+ is bonded to four equivalent O2- and three equivalent Br1- atoms to form distorted AgBr3O4 pentagonal bipyramids that share corners with five equivalent AgBr2O6 hexagonal bipyramids, corners with two equivalent AgBr3O4 pentagonal bipyramids, edges with three equivalent AgBr2O6 hexagonal bipyramids, edges with four equivalent AgBr3O4 pentagonal bipyramids, and a faceface with one AgBr2O6 hexagonal bipyramid. There are two shorter (2.71 Å) and two longer (2.75 Å) Ag–O bond lengths. There are two shorter (2.87 Å) and one longer (3.00 Å) Ag–Br bond lengths. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Ag1+ and one N5+ atom. Br1- is bonded to five Ag1+ atoms to form a mixture of distorted edge and corner-sharing BrAg5 trigonal bipyramids.
DOI: 10.17188/1269303
title: Materials Data on Pr(IO3)3 by Materials Project

description: Pr(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.87 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.87 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.85 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.84 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three I5+ atoms. There are a spread of O–I bond distances ranging from 1.87–2.78 Å. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1269304
title: Materials Data on K2ReCl5O by Materials Project

description: K2ReOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.62 Å. Re5+ is bonded in a distorted octahedral geometry to one O2- and five Cl1- atoms. The Re–O bond length is 1.70 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.53 Å. O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Re5+ atom.
DOI: 10.17188/1269305
title: Materials Data on Rb2NaNiF6 by Materials Project

description: Rb2NaNiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent NiF6 octahedra. All Rb–F bond lengths are 3.02 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.33 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ni3+ atom.
DOI: 10.17188/1269306
title: Materials Data on Na2SrAl4(SiO4)4 by Materials Project

description: Na2SrAl4(SiO4)4 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.76 Å. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sr2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sr2+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1269307
title: Materials Data on Ni18Bi3AsS16 by Materials Project

description: Ni18Bi2AsS16Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two bismuth molecules and one Ni18Bi2AsS16 framework. In the Ni18Bi2AsS16 framework, there are three inequivalent Ni+1.78+ sites. In the first Ni+1.78+ site, Ni+1.78+ is bonded to one As3- and four S2- atoms to form a mixture of distorted face, edge, and corner-sharing NiAsS4 trigonal bipyramids. The Ni–As bond length is 2.46 Å. There are two shorter (2.27 Å) and two longer (2.38 Å) Ni–S bond lengths. In the second Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.30 Å. In the third Ni+1.78+ site, Ni+1.78+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.23 Å) and two longer (2.27 Å) Ni–S bond lengths. Bi1+ is bonded in a rectangular see-saw-like geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.80 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.78+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Ni+1.78+ and one Bi1+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ni+1.78+ atoms.
DOI: 10.17188/1269308
title: Materials Data on BiSeClO3 by Materials Project

description: BiSeO3Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.67 Å. There are a spread of Bi–Cl bond distances ranging from 2.99–3.05 Å. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. Cl1- is bonded in a distorted trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1269309
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1269310
title: Materials Data on Ca2SiCl2O3 by Materials Project

description: Ca2SiO3Cl2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.78–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.69 Å. There are a spread of Ca–Cl bond distances ranging from 2.79–2.86 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Ca2+ atoms.
DOI: 10.17188/1269311
title: Materials Data on CdHgC4(SN)4 by Materials Project

description: CdHg(SCN)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Hg2+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Hg–S bond lengths are 2.63 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Cd–N bond lengths are 2.20 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Cd2+ and one C4+ atom. S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1269312
title: Materials Data on CdHg2SeO6 by Materials Project

description: Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.05–2.93 Å. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.99 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom.
DOI: 10.17188/1269313
title: Materials Data on CaSO4 by Materials Project

description: CaSO4 is Zircon-like structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.
DOI: 10.17188/1269314
title: Materials Data on K2U3(IO5)4 by Materials Project

description: K2U3(O5I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.33 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.84–2.43 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.48 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three U6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.90 Å. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.38 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.