Materials Data on Cs2Th2P2Se13 by Materials Project

Abstract

Cs2Th2P2Se13 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.66–3.99 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se+1.54- atoms. There are a spread of Cs–Se bond distances ranging from 3.82–4.38 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.15 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine Se+1.54- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.14 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.27 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se+1.54- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.28 Å. There are thirteen inequivalent Se+1.54- sites. In the first Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.45 Å. In the second Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and two Se+1.54- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Se–Se bond lengths. In the third Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to three Cs1+, one Th4+, and one P5+ atom. In the fourth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the fifth Se+1.54- site, Se+1.54- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the sixth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom. In the seventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Th4+, one P5+, and one Se+1.54- atom. In the eighth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. The Se–Se bond length is 2.44 Å. In the ninth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, one Th4+, and one P5+ atom. In the tenth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Th4+, and one P5+ atom. In the eleventh Se+1.54- site, Se+1.54- is bonded in a 1-coordinate geometry to one Cs1+, one Th4+, one P5+, and one Se+1.54- atom. In the twelfth Se+1.54- site, Se+1.54- is bonded in a 2-coordinate geometry to one Cs1+, two Th4+, and one Se+1.54- atom. In the thirteenth Se+1.54- site, Se+1.54- is bonded in a distorted L-shaped geometry to one Th4+ and one P5+ atom.