Materials Data on HfZrS6 by Materials Project

Abstract

HfZrS6 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one HfZrS6 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 2.60–2.74 Å. Zr4+ is bonded in a 8-coordinate geometry to eight S+1.33- atoms. There are a spread of Zr–S bond distances ranging from 2.62–2.75 Å. There are six 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 Zr4+ and one S+1.33- atom. The S–S bond length is 2.07 Å. In the second S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+1.33- atom. The S–S bond length is 2.08 Å. In the third S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and one S+1.33- atom. In the fourth S+1.33- site, S+1.33- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and one S+1.33- atom. In the fifth S+1.33- site, S+1.33- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SHf2Zr2 trigonal pyramids. In the sixth S+1.33- site, S+1.33- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing SHf2Zr2 trigonal pyramids.