Materials Data on Fe4Te3S by Materials Project

Abstract

(FeTe)2Fe2TeS crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeS sheet oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In the Fe2TeS sheet, Fe2+ is bonded to two equivalent Te2- and two equivalent S2- atoms to form a mixture of distorted corner and edge-sharing FeTe2S2 tetrahedra. Both Fe–Te bond lengths are 2.48 Å. Both Fe–S bond lengths are 2.15 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. S2- 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. All Fe–Te bond lengths are 2.58 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-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.