Materials Data on Cs4Ge(PSe3)4 by Materials Project
Cs4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.40 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.21 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.61–4.27 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.40 Å) and one longer (2.41 Å) Ge–Se bond lengths. 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 (2.35 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 2.14–2.35 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cs1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Cs1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Cs1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Cs1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted single-bond geometry to four Cs1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted single-bond geometry to three Cs1+ and one P+4.50+ atom.