Materials Data on K3P5RuSe10 by Materials Project

Abstract

K3RuP5Se10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.50–3.80 Å. In the second K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.32–3.90 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–4.07 Å. Ru6+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Ru–Se bond lengths. There are four inequivalent P+2.20+ sites. In the first P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.27 Å) P–Se bond lengths. In the second P+2.20+ site, P+2.20+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.27 Å) and one longer (2.35 Å) P–Se bond lengths. In the third P+2.20+ site, P+2.20+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the fourth P+2.20+ site, P+2.20+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are one shorter (2.19 Å) and two longer (2.35 Å) P–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four K1+ and one P+2.20+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two equivalent P+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P+2.20+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ru6+, and one P+2.20+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two P+2.20+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Ru6+, and one P+2.20+ atom.