Materials Data on HfS3 by Materials Project

Abstract

HfS3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfS3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Hf–S bond distances ranging from 2.59–2.73 Å. There are three inequivalent S+1.33- sites. In the first S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms. In the second S+1.33- site, S+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SHf4 trigonal pyramids. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ atoms.