Materials Data on CsNb2PS10 by Materials Project

Abstract

CsNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.64–3.96 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.60- atoms. There are a spread of Cs–S bond distances ranging from 3.59–4.15 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the third Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.67 Å. In the fourth Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.67 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. In the second P5+ site, P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.99–2.11 Å. There are twenty inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.04 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the sixth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Cs1+, one Nb5+, and one P5+ atom. In the eighth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the ninth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eleventh S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the twelfth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.06 Å. In the thirteenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the fourteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the sixteenth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Cs1+, one Nb5+, and one P5+ atom. In the seventeenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the eighteenth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Cs1+, two Nb5+, and one S+1.60- atom. In the nineteenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the twentieth S+1.60- site, S+1.60- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one P5+ atom.