Materials Data on NaCe(PSe3)2 by Materials Project

Abstract

NaCe(PSe3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.12–3.59 Å. Ce3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.06–3.48 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 one shorter (2.19 Å) and two longer (2.21 Å) P–Se bond lengths. 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 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ce3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ce3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one P4+ atom.