Materials Data on K3La(PSe4)2 by Materials Project

Abstract

K3La(PSe4)2 crystallizes in the monoclinic P2_1/c 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 3.38–4.04 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–4.11 Å. In the third 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 3.36–3.95 Å. La3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.62 Å. 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 2.20–2.25 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 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to five K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded to four K1+ and one P5+ atom to form distorted edge-sharing SeK4P square pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one La3+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+, two equivalent La3+, and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+, two equivalent La3+, and one P5+ atom.