Materials Data on SrLa2Cl8 by Materials Project

Abstract

SrLa2Cl8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. All Sr–Cl bond lengths are 2.88 Å. La3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and corner-sharing LaCl7 pentagonal bipyramids. There are a spread of La–Cl bond distances ranging from 2.72–3.06 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two equivalent La3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom.