Materials Data on Ca2LaGeS4Cl3 by Materials Project

Abstract

Ca2LaGeS4Cl3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to three S2- and three Cl1- atoms. There are a spread of Ca–S bond distances ranging from 2.84–2.96 Å. There are one shorter (2.77 Å) and two longer (2.85 Å) Ca–Cl bond lengths. La3+ is bonded in a 6-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of La–S bond distances ranging from 2.88–3.40 Å. There are one shorter (2.85 Å) and two longer (2.88 Å) La–Cl bond lengths. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to two equivalent Ca2+, one La3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent La3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Ge4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one La3+ atom.