Materials Data on K2Mg5Sn3 by Materials Project

Abstract

K2Mg5Sn3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to four equivalent Mg and five equivalent Sn atoms. All K–Mg bond lengths are 3.79 Å. There are one shorter (3.77 Å) and four longer (3.79 Å) K–Sn bond lengths. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, two equivalent Mg, and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing MgK2Mg2Sn4 tetrahedra. Both Mg–Mg bond lengths are 3.12 Å. There are two shorter (2.91 Å) and two longer (3.12 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to eight equivalent Mg and six Sn atoms. There are two shorter (3.35 Å) and four longer (3.53 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to twelve Mg atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five equivalent K and five Mg atoms.