Materials Data on Fe3Te2Se by Materials Project

Abstract

FeTeFe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of two Fe2TeSe sheets oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In each Fe2TeSe sheet, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.57 Å. Both Fe–Se bond lengths are 2.41 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.