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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsTaPS6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on CsTaPS6 by Materials Project

CsTaPS6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to nine S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.19 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.62–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.45–3.89 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.83- atoms. There are a spread of Cs–S bond distances ranging from 3.51–4.15 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 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. 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 2.28–2.64 Å. In the third 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 2.27–2.71 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 2.20–2.71 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 edges with two TaS7 pentagonal bipyramids. 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+1.83- 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 third 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 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 1.97–2.12 Å. There are twenty-four inequivalent S+1.83- sites. In the first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one 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 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 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. The S–S bond length is 2.05 Å. In the fifth S+1.83- site, S+1.83- is bonded in a distorted water-like geometry to one Cs1+ and one P5+ atom. In the sixth 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 seventh 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 eighth 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 ninth S+1.83- site, S+1.83- is bonded in an L-shaped geometry to one Ta5+ and one P5+ atom. In the tenth 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 eleventh S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two equivalent Cs1+, 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 Cs1+, one Ta5+, and one P5+ atom. In the thirteenth S+1.83- site, S+1.83- is bonded in a 1-coordinate geometry to two Cs1+ and two Ta5+ atoms. In the fourteenth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, 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 Cs1+, one Ta5+, and one P5+ atom. In the sixteenth S+1.83- site, S+1.83- is bonded in a bent 120 degrees geometry to one Cs1+, one Ta5+, and one P5+ atom. In the seventeenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the eighteenth S+1.83- site, S+1.83- is bonded in a distorted L-shaped geometry to two equivalent Cs1+, one Ta5+, and one P5+ atom. In the nineteenth S+1.83- site, S+1.83- is bonded in a distorted single-bond geometry to two Cs1+ and one Ta5+ atom. In the twentieth 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 twenty-first S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+, two Ta5+, and one S+1.83- atom. In the twenty-second S+1.83- site, S+1.83- is bonded in a single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the twenty-third S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the twenty-fourth S+1.83- site, S+1.83- is bonded in a 2-coordinate geometry to two Cs1+, one Ta5+, and one P5+ atom.

36 MATERIALS SCIENCE↗