Materials Data on KCuP2Se5 by Materials Project

Abstract

KCuP2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.82 Å. Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.54 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 2.18–2.31 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 2.17–2.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cu1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Cu1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+ and two P4+ atoms.