Materials Data on SrLaBr5 by Materials Project

Abstract

SrLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one SrLaBr5 sheet oriented in the (-1, 0, 1) direction. Sr2+ is bonded to seven Br1- atoms to form distorted SrBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids, edges with two equivalent LaBr7 pentagonal bipyramids, and faces with two equivalent SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.07–3.36 Å. La3+ is bonded to seven Br1- atoms to form distorted LaBr7 pentagonal bipyramids that share edges with two equivalent SrBr7 pentagonal bipyramids and edges with four equivalent LaBr7 pentagonal bipyramids. There are a spread of La–Br bond distances ranging from 2.96–3.17 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sr2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to two equivalent La3+ atoms.