Materials Data on Cs2UNb6(Cl5O)3 by Materials Project

Abstract

Cs2UNb6Cl15O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.10 Å. U4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) U–O bond lengths. There are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+2.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms.