Materials Data on SbPS4 by Materials Project

Abstract

SbPS4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two SbPS4 ribbons oriented in the (1, 0, 0) direction. there are six inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.10 Å. In the sixth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two SbS5 square pyramids, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.53–3.09 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one SbS5 square pyramid and edges with two SbS5 square pyramids. There are a spread of P–S bond distances ranging from 2.04–2.09 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fourteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Sb3+ and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the twenty-first S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-second S2- site, S2- is bonded in a distorted single-bond geometry to two Sb3+ and one P5+ atom. In the twenty-third S2- site, S2- is bonded in an L-shaped geometry to one Sb3+ and one P5+ atom. In the twenty-fourth S2- site, S2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom.