Materials Data on V2P4S13 by Materials Project

Abstract

V2P4S13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V2P4S13 sheet oriented in the (1, 0, -1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one VS6 octahedra and edges with three PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.36–2.56 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share an edgeedge with one VS6 octahedra and edges with three PS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.34–2.56 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two PS4 tetrahedra and an edgeedge with one VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and edges with two equivalent VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.14 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two PS4 tetrahedra and an edgeedge with one VS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.15 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and edges with two equivalent VS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.13 Å. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a water-like geometry to two P5+ atoms. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one V3+ and one P5+ atom.