Materials Data on K3SnSb3 by Materials Project

Abstract

K3SnSb3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.33- atoms to form a mixture of distorted edge and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Sb bond distances ranging from 3.66–3.98 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.66–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.92 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three Sb+2.33- atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb+2.33- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 7-coordinate geometry to six K1+ and two equivalent Sn4+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to five K1+, one Sn4+, and two equivalent Sb+2.33- atoms.