Materials Data on Ag2PSe3 by Materials Project

Abstract

Ag2PSe3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+ and four Se2- atoms. The Ag–Ag bond length is 3.10 Å. There are a spread of Ag–Se bond distances ranging from 2.70–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.71–3.16 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to two Ag1+ and six Se2- atoms. The Ag–Ag bond length is 3.00 Å. There are a spread of Ag–Se bond distances ranging from 2.66–3.58 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to one Ag1+ and five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.29 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 2.21–2.26 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 2.21–2.26 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Ag1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ag1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom.