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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 OSTI2019

Materials Data on CsTa4P3S19 by Materials Project

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.

36 MATERIALS SCIENCE↗