Materials Data on CsTa4P3S19 by Materials Project

Abstract

CsTa4P3S19 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S+1.79- atoms. There are a spread of Cs–S bond distances ranging from 3.65–4.11 Å. There are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven S+1.79- atoms to form TaS7 pentagonal bipyramids that share an edgeedge with one TaS6 octahedra, 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 2.38–2.57 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven S+1.79- atoms to form TaS7 pentagonal bipyramids that share an edgeedge with one TaS6 octahedra, 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 2.41–2.58 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six S+1.79- atoms to form distorted TaS6 octahedra that share an edgeedge with one TaS7 pentagonal bipyramid and edges with two PS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.67 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six S+1.79- atoms to form distorted TaS6 octahedra that share an edgeedge with one TaS7 pentagonal bipyramid and edges with two PS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.30–2.67 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.79- atoms to form PS4 tetrahedra that share edges with two TaS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second P5+ site, P5+ is bonded to four S+1.79- atoms to form PS4 tetrahedra that share an edgeedge with one TaS6 octahedra and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the third P5+ site, P5+ is bonded to four S+1.79- atoms to form PS4 tetrahedra that share an edgeedge with one TaS6 octahedra and an edgeedge with one TaS7 pentagonal bipyramid. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. There are nineteen inequivalent S+1.79- sites. In the first S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Ta+4.50+ and one P5+ atom. In the second S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Ta+4.50+ and one P5+ atom. In the third S+1.79- site, S+1.79- is bonded in an L-shaped geometry to two Ta+4.50+ atoms. In the fourth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to two Ta+4.50+ atoms. In the fifth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to two Ta+4.50+ atoms. In the sixth S+1.79- site, S+1.79- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the seventh S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the eighth S+1.79- site, S+1.79- is bonded in a 2-coordinate geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the ninth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Ta+4.50+ and one P5+ atom. In the tenth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Ta+4.50+ and one P5+ atom. In the eleventh S+1.79- site, S+1.79- is bonded in an L-shaped geometry to one Ta+4.50+ and one P5+ atom. In the twelfth S+1.79- site, S+1.79- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the thirteenth S+1.79- site, S+1.79- is bonded in a 2-coordinate geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the fourteenth S+1.79- site, S+1.79- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one S+1.79- atom. The S–S bond length is 2.04 Å. In the fifteenth S+1.79- site, S+1.79- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one S+1.79- atom. In the sixteenth S+1.79- site, S+1.79- is bonded in a distorted L-shaped geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the seventeenth S+1.79- site, S+1.79- is bonded in a 2-coordinate geometry to one Cs1+, one Ta+4.50+, and one P5+ atom. In the eighteenth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to two Ta+4.50+ atoms. In the nineteenth S+1.79- site, S+1.79- is bonded in an L-shaped geometry to two Ta+4.50+ atoms.