Materials Data on CsLa2Br7 by Materials Project

Abstract

CsLa2Br7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.90–4.14 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 3.01–3.09 Å. In the second La3+ site, La3+ is bonded to seven Br1- atoms to form a mixture of distorted edge and face-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.99–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to one Cs1+ and two La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two La3+ atoms.