Materials Data on Rb4Ti2P6Se25 by Materials Project

Abstract

Rb4Ti2P6Se25 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.59–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se+1.68- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–4.12 Å. Ti4+ is bonded to six Se+1.68- atoms to form TiSe6 octahedra that share edges with three PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.60 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share a cornercorner with one PSe4 tetrahedra and an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.14–2.34 Å. In the second P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. In the third P5+ site, P5+ is bonded to four Se+1.68- atoms to form PSe4 tetrahedra that share an edgeedge with one TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.15–2.32 Å. There are thirteen inequivalent Se+1.68- sites. In the first Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the second Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two equivalent Rb1+ and two equivalent P5+ atoms. In the third Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to one Rb1+, one P5+, and one Se+1.68- atom. The Se–Se bond length is 2.37 Å. In the fourth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the fifth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the sixth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the seventh Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to two Rb1+ and one P5+ atom. In the eighth Se+1.68- site, Se+1.68- is bonded in a distorted L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the ninth Se+1.68- site, Se+1.68- is bonded in a distorted single-bond geometry to one P5+ and one Se+1.68- atom. The Se–Se bond length is 2.36 Å. In the tenth Se+1.68- site, Se+1.68- is bonded in an L-shaped geometry to one Rb1+, one Ti4+, and one P5+ atom. In the eleventh Se+1.68- site, Se+1.68- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the twelfth Se+1.68- site, Se+1.68- is bonded in a distorted water-like geometry to two Se+1.68- atoms. In the thirteenth Se+1.68- site, Se+1.68- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom.