Materials Data on KSnPS4 by Materials Project

Abstract

KSnPS4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.64 Å. Sn2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sn–S bond distances ranging from 2.74–3.06 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Sn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one P5+ atom.