Materials Data on V2PS10 by Materials Project

Abstract

V2PS10 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two V2PS10 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.37–2.61 Å. In the second V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.38–2.62 Å. In the third V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.36–2.60 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to eight S+1.20- atoms to form distorted VS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two VS8 hexagonal bipyramids. There are a spread of V–S bond distances ranging from 2.37–2.59 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two VS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.00–2.18 Å. In the second P5+ site, P5+ is bonded to four S+1.20- atoms to form PS4 tetrahedra that share edges with two VS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.01–2.18 Å. There are twenty inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.00 Å. In the second S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the third S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom. In the fourth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom. In the fifth S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to one P5+ and one S+1.20- atom. The S–S bond length is 2.08 Å. In the sixth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the seventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the eighth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the ninth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.01 Å. In the tenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. The S–S bond length is 2.00 Å. In the eleventh S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the twelfth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the thirteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the fourteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the fifteenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to one P5+ and one S+1.20- atom. In the sixteenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one P5+ atom. In the seventeenth S+1.20- site, S+1.20- is bonded in a 2-coordinate geometry to two V+3.50+ and one S+1.20- atom. In the eighteenth S+1.20- site, S+1.20- is bonded in a 3-coordinate geometry to two V+3.50+ and one P5+ atom. In the nineteenth S+1.20- site, S+1.20- is bonded in a distorted L-shaped geometry to one V+3.50+ and one P5+ atom. In the twentieth S+1.20- site, S+1.20- is bonded in an L-shaped geometry to one V+3.50+ and one P5+ atom.