Materials Data on Hf2FeC2S by Materials Project

Abstract

Hf2FeC2S crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Hf2FeC2S sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form edge-sharing HfC3S3 octahedra. All Hf–C bond lengths are 2.38 Å. All Hf–S bond lengths are 2.62 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to three equivalent C4- and three equivalent S2- atoms. All Hf–C bond lengths are 2.09 Å. All Hf–S bond lengths are 2.82 Å. Fe2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Fe2+ atoms to form distorted edge-sharing CHf3Fe3 octahedra. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three equivalent Hf4+ atoms. S2- is bonded in a 6-coordinate geometry to six Hf4+ atoms.