Materials Data on Rb3Ce(Cl3O)2 by Materials Project

Abstract

Rb3Ce(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted RbCl6 pentagonal pyramids that share corners with three equivalent RbCl7 pentagonal bipyramids, edges with six equivalent RbCl7 pentagonal bipyramids, and a faceface with one RbCl6 pentagonal pyramid. There are three shorter (3.32 Å) and three longer (3.35 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded to seven Cl atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, a cornercorner with one RbCl6 pentagonal pyramid, edges with three equivalent RbCl7 pentagonal bipyramids, edges with two equivalent RbCl6 pentagonal pyramids, and a faceface with one RbCl7 pentagonal bipyramid. There are a spread of Rb–Cl bond distances ranging from 3.24–3.54 Å. In the third Rb site, Rb is bonded in a hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.34 Å. Ce is bonded in a distorted bent 120 degrees geometry to two equivalent O and six Cl atoms. Both Ce–O bond lengths are 2.06 Å. There are a spread of Ce–Cl bond distances ranging from 2.78–2.95 Å. O is bonded in a single-bond geometry to one Ce atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded to four Rb and one Ce atom to form distorted ClRb4Ce trigonal bipyramids that share corners with two equivalent ClRb2Ce2 tetrahedra, edges with two equivalent ClRb2Ce2 tetrahedra, and edges with two equivalent ClRb4Ce trigonal bipyramids. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Ce atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Ce atoms to form ClRb2Ce2 tetrahedra that share corners with five equivalent ClRb2Ce2 tetrahedra, a cornercorner with one ClRb4Ce trigonal bipyramid, edges with three equivalent ClRb2Ce2 tetrahedra, and an edgeedge with one ClRb4Ce trigonal bipyramid.