Materials Data on Cs3Ag(AsSe2)4 by Materials Project
Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.