Materials Data on Cs3SnPSe7 by Materials Project

Abstract

Cs3SnPSe7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.07 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.83–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.27 Å. Sn4+ is bonded to four Se+1.71- atoms to form edge-sharing SnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.48–2.65 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.34 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Sn4+ atoms. In the second Se+1.71- site, Se+1.71- is bonded to five Cs1+ and one Sn4+ atom to form a mixture of distorted corner and edge-sharing SeCs5Sn octahedra. The corner-sharing octahedral tilt angles are 13°. In the third Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Cs1+ and one Sn4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Cs1+ and one P5+ atom. In the fifth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Cs1+ and one P5+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to four Cs1+ and one P5+ atom.