Materials Data on Ba3(PSe4)2 by Materials Project

Abstract

Ba3(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.71 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 2.22–2.24 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ba2+ and one P5+ atom.