Materials Data on KSb(PSe3)2 by Materials Project
KSb(PSe3)2 crystallizes in the monoclinic P2_1 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 3.47–3.87 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.69–3.24 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 2.15–2.24 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 2.19–2.28 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom.