Materials Data on K3(Mg10In7)2 by Materials Project

Abstract

K3(Mg10In7)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve Mg and eight equivalent In atoms. There are four shorter (3.70 Å) and eight longer (4.03 Å) K–Mg bond lengths. All K–In bond lengths are 3.75 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to one K and five In atoms. There are four shorter (3.12 Å) and one longer (3.27 Å) Mg–In bond lengths. In the second Mg site, Mg is bonded to three equivalent K and four In atoms to form a mixture of edge, face, and corner-sharing MgK3In4 tetrahedra. All Mg–In bond lengths are 2.98 Å. There are three inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve equivalent Mg atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. In the third In site, In is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent In atoms. Both In–In bond lengths are 2.97 Å.