Materials Data on Sr2Mg3In5 by Materials Project

Abstract

Sr2Mg3In5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.59 Å) and four longer (3.61 Å) Sr–In bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent In atoms to form a mixture of distorted corner and edge-sharing MgIn4 tetrahedra. All Mg–In bond lengths are 2.99 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.01 Å) and four longer (3.30 Å) Mg–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to four equivalent Sr, two equivalent Mg, and three In atoms. There are one shorter (2.89 Å) and two longer (3.01 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Mg, and one In atom. In the third In site, In is bonded in a 12-coordinate geometry to four equivalent Mg and four equivalent In atoms.