Materials Data on K2PSe3 by Materials Project

Abstract

K2PSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.47 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.98 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.80 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 2.20–2.22 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. All P–Se bond lengths are 2.21 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom.