Materials Data on CsTi(PS4)2 by Materials Project

Abstract

CsTi(PS4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S+1.88- atoms. There are a spread of Cs–S bond distances ranging from 3.80–4.04 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.88- atoms. There are a spread of Cs–S bond distances ranging from 3.69–3.95 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S+1.88- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the second Ti4+ site, Ti4+ is bonded to six S+1.88- atoms to form TiS6 octahedra that share edges with three PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share edges with two TiS6 octahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.18 Å. In the fourth P5+ site, P5+ is bonded to four S+1.88- atoms to form PS4 tetrahedra that share an edgeedge with one TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.96–2.19 Å. There are sixteen inequivalent S+1.88- sites. In the first S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to two Cs1+, one Ti4+, and one P5+ atom. In the second S+1.88- site, S+1.88- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the third S+1.88- site, S+1.88- is bonded in a 1-coordinate geometry to two Cs1+, one P5+, and one S+1.88- atom. The S–S bond length is 2.03 Å. In the fourth S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom. In the fifth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the sixth S+1.88- site, S+1.88- is bonded in a distorted single-bond geometry to three Cs1+ and one P5+ atom. In the seventh S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom. In the eighth S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom. In the ninth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the tenth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the eleventh S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the twelfth S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom. In the thirteenth S+1.88- site, S+1.88- is bonded in an L-shaped geometry to one Ti4+ and one P5+ atom. In the fourteenth S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom. In the fifteenth S+1.88- site, S+1.88- is bonded in a distorted water-like geometry to one P5+ and one S+1.88- atom. In the sixteenth S+1.88- site, S+1.88- is bonded in a distorted L-shaped geometry to one Cs1+, one Ti4+, and one P5+ atom.