Materials Data on RbTaPS6 by Materials Project

Abstract

RbTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S+1.83- atoms. There are a spread of Rb–S bond distances ranging from 3.50–4.02 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.74 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S+1.83- atoms. There are a spread of Rb–S bond distances ranging from 3.36–3.82 Å. There are four 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 edges with two PS4 tetrahedra and a faceface with one TaS7 pentagonal bipyramid. There are a spread of Ta–S bond distances ranging from 2.28–2.65 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 2.27–2.69 Å. In the third 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 2.20–2.69 Å. In the fourth 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 2.21–2.78 Å. There are four 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 1.98–2.10 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 2.04–2.07 Å. In the third 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 2.05–2.08 Å. In the fourth 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 1.98–2.11 Å. There are twenty-four inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Rb1+ and two Ta5+ atoms. In the second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.83- atom. The S–S bond length is 2.05 Å. In the third S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to one Rb1+ and one Ta5+ atom. In the fourth S+1.83- site, S+1.83- is bonded in a 3-coordinate geometry to two Rb1+, one Ta5+, and one P5+ atom. In the fifth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the sixth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Rb1+, one Ta5+, and one P5+ atom. In the seventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one P5+ atom. In the eighth S+1.83- site, S+1.83- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ta5+, and one P5+ atom. In the ninth 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 2.05 Å. In the tenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, one Ta5+, and one P5+ atom. In the eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, one Ta5+, and one P5+ atom. In the twelfth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+ and two Ta5+ atoms. In the fourteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Rb1+, one Ta5+, and one P5+ atom. In the fifteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ta5+, and one P5+ atom. In the sixteenth S+1.83- site, S+1.83- is bonded in a 4-coordinate geometry to two Rb1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two Rb1+, one Ta5+, and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to three Rb1+ and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to one Rb1+, one Ta5+, and one P5+ atom. In the twentieth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the twenty-first S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Rb1+ and one Ta5+ atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Rb1+ and one P5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.83- atom. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Rb1+, two Ta5+, and one S+1.83- atom.