Materials Data on Hf2(SeS)3 by Materials Project

Abstract

Hf2(SeS)3 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Hf2(SeS)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six Se2- and two equivalent S+0.67- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.87 Å. Both Hf–S bond lengths are 2.59 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to four Se2- and four S+0.67- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.87 Å. There are two shorter (2.60 Å) and two longer (2.61 Å) Hf–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom. The Se–S bond length is 2.25 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the third Se2- site, Se2- is bonded to four Hf4+ atoms to form distorted corner-sharing SeHf4 trigonal pyramids. There are three inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom. The S–S bond length is 2.09 Å. In the second S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one Se2- atom. In the third S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+0.67- atom.