Materials Data on Sr3La2Cl12 by Materials Project

Abstract

Sr3La2Cl12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.54 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–3.19 Å. La3+ is bonded in a distorted body-centered cubic geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.83–3.18 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and two equivalent La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded to two Sr2+ and two equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing ClSr2La2 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr2+ and one La3+ atom.