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DOE OSTI2020

Materials Data on SrAlHOF4 by Materials Project

(SrAlOF4)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrAlOF4 framework. In the SrAlOF4 framework, Sr2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sr–F bond distances ranging from 2.38–2.59 Å. Al3+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AlO2F4 octahedra. There is one shorter (1.90 Å) and one longer (1.94 Å) Al–O bond length. There are a spread of Al–F bond distances ranging from 1.77–1.89 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent Al3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Sr2+ and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Al3+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Al3+ atom.

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Materials Data on HoH12C2O4F by Materials Project

HoC2O4F(H2)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-eight hydrogen molecules and one HoC2O4F framework. In the HoC2O4F framework, Ho3+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.30 Å) and two longer (2.39 Å) Ho–O bond lengths. Both Ho–F bond lengths are 2.30 Å. C3- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one C3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C3- atom. F1- is bonded in a linear geometry to two equivalent Ho3+ atoms.

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Materials Data on K2Al2Si3(HO5)2 by Materials Project

K2Al2Si3O10H2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional and consists of sixteen hydrogen molecules and one K2Al2Si3O10 framework. In the K2Al2Si3O10 framework, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.80–2.89 Å. 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. 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 two equivalent AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms.

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Materials Data on SnCNCl3 by Materials Project

CNSn2Cl5CNCl crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one cyanogen chloride molecule; one hydrogen cyanide molecule; and one Sn2Cl5 sheet oriented in the (1, 0, 0) direction. In the Sn2Cl5 sheet, there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted trigonal bipyramidal geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.34–2.63 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.60–2.86 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms.

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Materials Data on H2O by Materials Project

H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, six water molecules, two water molecules, and two water water molecules.

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Materials Data on UC4SNClO8 by Materials Project

UO2SO4CC2NCClO2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ch3nc molecules; two chloromethane molecules; two hydrogen peroxide molecules; two methane molecules; and one UO2SO4 ribbon oriented in the (0, 1, 0) direction. In the UO2SO4 ribbon, U6+ is bonded to five O2- atoms to form distorted UO5 square pyramids that share corners with three equivalent SO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.29 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent UO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.52 Å. There are six 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 bent 150 degrees geometry to one U6+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one S2- atom.

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Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

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Materials Data on H2 by Materials Project

H2 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of sixteen hydrogen molecules. H is bonded in a single-bond geometry to one H atom. The H–H bond length is 0.75 Å.

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Materials Data on Nb(H2Se)2 by Materials Project

(NbH3Se2)2H2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four hydrogen molecules and two NbH3Se2 sheets oriented in the (0, 0, 1) direction. In each NbH3Se2 sheet, Nb2+ is bonded in a 6-coordinate geometry to three H+0.50+ and three equivalent Se2- atoms. There is two shorter (1.88 Å) and one longer (1.90 Å) Nb–H bond length. There are one shorter (2.81 Å) and two longer (2.83 Å) Nb–Se bond lengths. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. There is one shorter (1.95 Å) and one longer (1.98 Å) H–Se bond length. In the second H+0.50+ site, H+0.50+ is bonded in a T-shaped geometry to one Nb2+ and two equivalent Se2- atoms. Both H–Se bond lengths are 1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a hexagonal planar geometry to six H+0.50+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Nb2+ atoms.

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Materials Data on ZnH6 by Materials Project

ZnH4H2 is Cubane-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and four ZnH4 clusters. In each ZnH4 cluster, Zn2+ is bonded in a rectangular see-saw-like geometry to four H+0.33- atoms. There is one shorter (1.52 Å) and three longer (1.53 Å) Zn–H bond length. There are four inequivalent H+0.33- sites. In the first H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the second H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the third H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom. In the fourth H+0.33- site, H+0.33- is bonded in a single-bond geometry to one Zn2+ atom.

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Materials Data on Na2CaAl10(H3O10)2 by Materials Project

Na2CaAl10(HO10)2(H2)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional and consists of eight hydrogen molecules and one Na2CaAl10(HO10)2 framework. In the Na2CaAl10(HO10)2 framework, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.42 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H1+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO4 tetrahedra. Both Ca–H bond lengths are 2.65 Å. There are two shorter (2.31 Å) and four longer (2.95 Å) Ca–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four AlO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and corners with four AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. H1+ is bonded in a single-bond geometry to one Ca2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Al3+ atoms to form distorted edge-sharing ONa2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms.

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Materials Data on V2As3N2O17 by Materials Project

V2As3O13N2(O2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrogen peroxide molecules, and two V2As3O13 clusters. In each V2As3O13 cluster, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.43 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.97 Å. In the second As5+ site, As5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.63–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one O2- atom.

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Materials Data on K9CuS8(NO9)2 by Materials Project

CuK9S4(NO9)2(S)4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of four copper molecules, sixteen hydrogen sulfide molecules, and one K9S4(NO9)2 framework. In the K9S4(NO9)2 framework, there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are two shorter (2.67 Å) and two longer (2.74 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.15 Å. In the seventh K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.82 Å) and four longer (3.06 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.75 Å) and two longer (2.88 Å) K–O bond lengths. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S2+ atom.

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Materials Data on PH4IN4 by Materials Project

(H2)2PN4I crystallizes in the tetragonal P4/nbm space group. The structure is one-dimensional and consists of eight hydrogen molecules and four PN4I ribbons oriented in the (0, 0, 1) direction. In each PN4I ribbon, P5+ is bonded in a hexagonal planar geometry to four equivalent N2- and two equivalent I1- atoms. All P–N bond lengths are 2.46 Å. Both P–I bond lengths are 2.75 Å. N2- is bonded in a 2-coordinate geometry to one P5+ and one N2- atom. The N–N bond length is 1.13 Å. I1- is bonded in a linear geometry to two equivalent P5+ atoms.

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Materials Data on NbHSe2 by Materials Project

(NbSe2)2H2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two hydrogen molecules and two NbSe2 sheets oriented in the (0, 0, 1) direction. In each NbSe2 sheet, Nb3+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb3+ atoms.

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Materials Data on CN by Materials Project

C(CN)2CN2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;formonitrile molecules, eight hydrogen cyanide molecules, and four methane molecules.

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Materials Data on Ba2NaCe2Ti2FeSi8HO27 by Materials Project

(NaBa2Ce2Ti2FeSi8O27)2H2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen molecules and one NaBa2Ce2Ti2FeSi8O27 framework. In the NaBa2Ce2Ti2FeSi8O27 framework, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.30–2.82 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.18 Å. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.76 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four SiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–73°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ce3+ and one Fe2+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Ce3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Ba2+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Ce3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce3+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ce3+, one Fe2+, and one Si4+ atom.

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Materials Data on UH5(SeO5)2 by Materials Project

(UH2(SeO5)2)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one UH2(SeO5)2 framework. In the UH2(SeO5)2 framework, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.79 Å) and four longer (2.37 Å) U–O bond lengths. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom.

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