Materials Data on K3P2AuSe8 by Materials Project

Abstract

K3AuP2Se8 crystallizes in the monoclinic Cc 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 Se2- atoms. There are a spread of K–Se bond distances ranging from 3.51–3.99 Å. In the second 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 3.44–3.99 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.92 Å. Au3+ is bonded in a distorted linear geometry to two Se2- atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Au–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.32 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.33 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one Au3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom.