Materials Data on Fe4Te3S by Materials Project

Abstract

Fe4Te3S crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Fe4Te3S sheets oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 1-coordinate geometry to three Te2- and one S2- atom. There are two shorter (2.58 Å) and one longer (2.59 Å) Fe–Te bond lengths. The Fe–S bond length is 2.26 Å. In the second Fe2+ site, 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. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent S2- atoms. Both Fe–Te bond lengths are 2.58 Å. Both Fe–S bond lengths are 2.28 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. S2- is bonded in a 4-coordinate geometry to four Fe2+ atoms.