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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on UH2Se2O9 by Materials Project

UH2Se2O9 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 1.80–2.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se5+ is bonded to four O2- atoms to form distorted 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 1.69–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one U6+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH5Se2O9 by Materials Project

UHSe2O9(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one UHSe2O9 sheet oriented in the (-1, 0, 2) direction. In the UHSe2O9 sheet, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. There are nine 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 150 degrees geometry to one U5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH14(SeO5)2 by Materials Project

(UH3(SeO5)2)2(H2)11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules; four molecular hydrogen molecules; and one UH3(SeO5)2 sheet oriented in the (1, 0, 0) direction. In the UH3(SeO5)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra and corners with two equivalent SeO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. There are three inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 Se1+ sites. In the first Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form distorted SeO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.69–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗