Materials Data on Rb3Ce(PSe4)2 by Materials Project

Abstract

Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first 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 3.47–4.05 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 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two 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 2.20–2.25 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 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.