Materials Data on CsLu2Cl7 by Materials Project

Abstract

CsLu2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.52–3.76 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.66–2.77 Å. In the second Lu3+ site, Lu3+ is bonded to seven Cl1- atoms to form a mixture of distorted face and edge-sharing LuCl7 pentagonal bipyramids. There are a spread of Lu–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Lu3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Lu3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Lu3+ atoms.