Materials Data on CsFe4As3 by Materials Project

CsFe4As3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.68 Å. Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.36 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Fe2+ atoms.