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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2Cl5O2 by Materials Project

U2O2Cl5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U+4.50+ is bonded to two equivalent O2- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing UCl5O2 pentagonal bipyramids. Both U–O bond lengths are 2.07 Å. There are two shorter (2.74 Å) and three longer (2.77 Å) U–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent U+4.50+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent U+4.50+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent U+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O by Materials Project

UOCl2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of U–O bond distances ranging from 2.23–2.36 Å. There are a spread of U–Cl bond distances ranging from 2.83–3.05 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are two shorter (2.15 Å) and one longer (2.33 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–3.07 Å. In the third U4+ site, U4+ is bonded in a 7-coordinate geometry to three O2- and four Cl1- atoms. There are two shorter (2.22 Å) and one longer (2.28 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.75–2.80 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three U4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U4+ atoms. In the third O2- site, O2- is bonded to four U4+ atoms to form distorted corner-sharing OU4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two U4+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three U4+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent U4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5ClO12 by Materials Project

U5O12Cl crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent U5+ sites. In the first U5+ site, U5+ is bonded to six O2- atoms to form UO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of U–O bond distances ranging from 2.08–2.29 Å. In the second U5+ site, U5+ is bonded to six O2- and one Cl1- atom to form distorted UClO6 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UClO6 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. The U–Cl bond length is 2.76 Å. In the third U5+ site, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO6 octahedra, and edges with two equivalent UClO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of U–O bond distances ranging from 2.08–2.61 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three U5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three U5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three U5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. Cl1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O13 by Materials Project

UO13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four UO13Cl2 clusters. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UClO5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O15 by Materials Project

UO7(ClO4)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ClO4 clusters and four UO7 clusters. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In each UO7 cluster, U is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of U–O bond distances ranging from 1.94–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O3 by Materials Project

UO3Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one UO3Cl2 ribbon oriented in the (0, 1, 0) direction. U is bonded in a distorted T-shaped geometry to three O and four equivalent Cl atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) U–O bond length. All U–Cl bond lengths are 2.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. Cl is bonded in a bent 120 degrees geometry to two equivalent U atoms.

36 MATERIALS SCIENCE↗