Materials Data on Sr4CaCl10 by Materials Project

Abstract

Sr4CaCl10 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. 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 3.03–3.05 Å. Ca2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (2.96 Å) and four longer (2.99 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of corner and edge-sharing ClSr3Ca tetrahedra. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to two equivalent Sr2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing ClSr2Ca2 tetrahedra.