Materials Data on K3As(PSe3)3 by Materials Project

Abstract

K3As(PSe3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.00 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se+1.89- atoms. There are a spread of K–Se bond distances ranging from 3.42–4.05 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to one As1- and seven Se+1.89- atoms. The K–As bond length is 3.51 Å. There are a spread of K–Se bond distances ranging from 3.34–3.92 Å. As1- is bonded in a distorted trigonal pyramidal geometry to one K1+ and three Se+1.89- atoms. There are a spread of As–Se bond distances ranging from 2.44–2.47 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.29 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are a spread of P–Se bond distances ranging from 2.16–2.31 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se+1.89- atoms. There are two shorter (2.17 Å) and one longer (2.33 Å) P–Se bond lengths. There are nine inequivalent Se+1.89- sites. In the first Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the second Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the third Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the fourth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the fifth Se+1.89- site, Se+1.89- is bonded in a 2-coordinate geometry to two K1+, one As1-, and one P5+ atom. In the sixth Se+1.89- site, Se+1.89- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the seventh Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth Se+1.89- site, Se+1.89- is bonded in a distorted see-saw-like geometry to three K1+ and one P5+ atom. In the ninth Se+1.89- site, Se+1.89- is bonded in a 4-coordinate geometry to two K1+, one As1-, and one P5+ atom.