Materials Data on TlAgPSe3 by Materials Project

Abstract

AgTlPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Se2- atoms. The Ag–Tl bond length is 3.43 Å. There are a spread of Ag–Se bond distances ranging from 2.64–2.78 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.74–2.79 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one Ag1+ and nine Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.15–3.87 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.31–3.94 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 2.22–2.27 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 2.21–2.23 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ag1+, two Tl1+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ag1+, two equivalent Tl1+, and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Ag1+, three equivalent Tl1+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Tl1+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ag1+, four Tl1+, and one P4+ atom.