Materials Data on CeAg(PSe3)2 by Materials Project

Abstract

CeAg(PSe3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.02–3.43 Å. Ag1+ is bonded in a 4-coordinate geometry to seven Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.82–3.56 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Ce3+, two equivalent Ag1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ce3+, one Ag1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ce3+, one Ag1+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ce3+, one Ag1+, and one P4+ atom.