Materials Data on K5SnSb3 by Materials Project

Abstract

K5SnSb3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent SnSb4 tetrahedra, corners with five KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are two shorter (3.53 Å) and two longer (3.55 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded to four Sb3- atoms to form KSb4 tetrahedra that share corners with three equivalent KSb4 tetrahedra, corners with five equivalent SnSb4 tetrahedra, and edges with two KSb4 tetrahedra. There are a spread of K–Sb bond distances ranging from 3.55–3.72 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.64–4.05 Å. In the fourth K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.84 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three Sb3- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.74 Å. Sn4+ is bonded to four Sb3- atoms to form SnSb4 tetrahedra that share corners with eight KSb4 tetrahedra, an edgeedge with one KSb4 tetrahedra, and an edgeedge with one SnSb4 tetrahedra. There are a spread of Sn–Sb bond distances ranging from 2.87–2.96 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to seven K1+ and one Sn4+ atom. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five K1+ and two equivalent Sn4+ atoms.