Materials Data on CsAg5Se3 by Materials Project
CsAg5Se3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. All Cs–Se bond lengths are 3.82 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are two shorter (2.70 Å) and two longer (2.98 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent Se2- atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ag–Se bond lengths. In the third 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 2.63–2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.