Materials Data on SrThBr6 by Materials Project

Abstract

SrThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two SrThBr6 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.00–3.26 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.95–3.04 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent Th4+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sr2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one Th4+ atom.