Materials Data on Cs3FeSe3 by Materials Project
Cs3FeSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.68 Å. In the second 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 3.62–3.98 Å. Fe3+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Fe3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.