Materials Data on KY(PSe3)2 by Materials Project

Abstract

KY(PSe3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.94 Å. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.98–3.11 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 2.17–2.25 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 2.19–2.25 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Y3+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Y3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one P4+ atom.