Materials Data on Cs2LaBr5 by Materials Project

Abstract

Cs2LaBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–3.98 Å. La3+ is bonded to seven Br1- atoms to form distorted edge-sharing LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.98–3.11 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded to four equivalent Cs1+ and one La3+ atom to form distorted corner-sharing BrCs4La trigonal bipyramids.