Materials Data on Sr2LaCl7 by Materials Project

Abstract

Sr2LaCl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form SrCl7 pentagonal bipyramids that share corners with three equivalent LaCl6 octahedra, corners with two equivalent SrCl7 pentagonal bipyramids, and an edgeedge with one LaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Sr–Cl bond distances ranging from 2.97–3.05 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.83–3.45 Å. La3+ is bonded to six Cl1- atoms to form LaCl6 octahedra that share corners with three equivalent SrCl7 pentagonal bipyramids and an edgeedge with one SrCl7 pentagonal bipyramid. There are a spread of La–Cl bond distances ranging from 2.72–2.85 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom.