Materials Data on K5SnBi3 by Materials Project

Abstract

K5SnBi3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.61–3.83 Å. In the second K site, K is bonded in a distorted see-saw-like geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.62–3.86 Å. In the third K site, K is bonded in a 4-coordinate geometry to one Sn and three Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.66–3.79 Å. In the fourth K site, K is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing KBi4 tetrahedra. There are a spread of K–Bi bond distances ranging from 3.60–3.63 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to two equivalent Sn and four Bi atoms. There are one shorter (3.89 Å) and one longer (3.94 Å) K–Sn bond lengths. There are a spread of K–Bi bond distances ranging from 3.71–4.07 Å. Sn is bonded in a 7-coordinate geometry to three K and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.96–3.05 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to five K and two equivalent Sn atoms. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven K and one Sn atom.