Materials Data on CsFe2Se3 by Materials Project
CsFe2Se3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.08 Å. Fe+2.50+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing FeSe4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.43 Å) Fe–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Fe+2.50+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Fe+2.50+ atoms.
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