Materials Data on RbTiPS5 by Materials Project

Abstract

RbTiPS5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with six TiS6 octahedra, edges with two equivalent RbS8 hexagonal bipyramids, and edges with four PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Rb–S bond distances ranging from 3.52–3.66 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.87 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.50–3.85 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with six TiS6 octahedra, edges with two equivalent RbS8 hexagonal bipyramids, and edges with four PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Rb–S bond distances ranging from 3.51–3.68 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.32–2.62 Å. In the second Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with four RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.31–2.64 Å. In the third Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 Å. In the fourth Ti4+ site, Ti4+ is bonded to six S2- atoms to form distorted TiS6 octahedra that share corners with two RbS8 hexagonal bipyramids, edges with two equivalent TiS6 octahedra, and edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.30–2.64 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 an edgeedge with one RbS8 hexagonal bipyramid and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three RbS8 hexagonal bipyramids and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.10 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with three RbS8 hexagonal bipyramids and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.98–2.10 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share an edgeedge with one RbS8 hexagonal bipyramid and edges with two TiS6 octahedra. There are a spread of P–S bond distances ranging from 1.97–2.10 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Ti4+ atoms. In the fifth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the sixth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the seventh S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ti4+ atoms. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted L-shaped geometry to one Rb1+ and two Ti4+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the fifteenth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the sixteenth S2- site, S2- is bonded to one Rb1+, two Ti4+, and one P5+ atom to form distorted edge-sharing SRbTi2P trigonal pyramids. In the seventeenth S2- site, S2- is bonded in an L-shaped geometry to two Ti4+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the nineteenth S2- site, S2- is bonded in a distorted L-shaped geometry to two Rb1+, one Ti4+, and one P5+ atom. In the twentieth S2- site, S2- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.