Materials Data on Rb4Ge(PSe3)4 by Materials Project

Abstract

Rb4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.02 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.58–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.16 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Rb1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Rb1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom.