Materials Data on Cs4P2PdSe8 by Materials Project

Abstract

Cs4PdP2Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first 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 3.72–4.26 Å. In the second 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 3.71–4.22 Å. In the third 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 3.74–4.19 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 3.72–4.18 Å. In the fifth 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 3.64–4.30 Å. In the sixth 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 3.64–4.30 Å. In the seventh 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 3.62–4.27 Å. In the eighth 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 3.65–4.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.29 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.