Materials Data on Cs2UTa6(Cl5O)3 by Materials Project

Abstract

Cs2UTa6(OCl5)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–4.02 Å. U is bonded in a trigonal planar geometry to three equivalent O and six equivalent Cl atoms. All U–O bond lengths are 2.33 Å. All U–Cl bond lengths are 3.18 Å. Ta is bonded in a 5-coordinate geometry to one O and four Cl atoms. The Ta–O bond length is 2.03 Å. There are a spread of Ta–Cl bond distances ranging from 2.48–2.61 Å. O is bonded in a distorted T-shaped geometry to one U and two equivalent Ta atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Cs, one U, and one Ta atom. In the second Cl site, Cl is bonded in a 3-coordinate geometry to one Cs and two equivalent Ta atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Ta atoms.