Materials Data on CsTaPS6 by Materials Project

Abstract

CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.55–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.21–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to seven S+1.83- atoms to form distorted TaS7 pentagonal bipyramids that share edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share a cornercorner with one TaS7 pentagonal bipyramid and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 1.99–2.09 Å. In the second P5+ site, P5+ is bonded to four S+1.83- atoms to form PS4 tetrahedra that share edges with two TaS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are twelve inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom. In the third S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Cs1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. The S–S bond length is 2.09 Å. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to three Cs1+, one Ta5+, and one P5+ atom. In the ninth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one P5+ atom. In the tenth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Cs1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Ta5+ and one S+1.83- atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms.