Materials Data on KPr(PSe3)2 by Materials Project
KPrP2Se6 crystallizes in the monoclinic P2_1/c 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 3.35–3.82 Å. Pr3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.10–3.43 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 2.19–2.21 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 2.20–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Pr3+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pr3+, and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one P4+ atom.