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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsUP3O11 by Materials Project

CsUP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.46 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.45 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U6+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U6+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3U2PO10 by Materials Project

Cs3(UO2)2(PO4)O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.18 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.88–2.42 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 1.89–2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cs1+, one U6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U6+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two U6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU2(PO4)4 by Materials Project

CsU2(PO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.54 Å. U+5.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.04–2.68 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U+5.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+5.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU(PO4)2 by Materials Project

CsU(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one CsU(PO4)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.95 Å. U5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one P5+ atom.

36 MATERIALS SCIENCE↗