Materials Data on Mo4HS8 by Materials Project

Abstract

(MoS2)2Mo2HS4 crystallizes in the orthorhombic Pmm2 space group. The structure is one-dimensional and consists of one Mo2HS4 ribbon oriented in the (1, 0, 0) direction and one MoS2 ribbon oriented in the (1, 0, 0) direction. In the Mo2HS4 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.42 Å) and four longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.39 Å) and four longer (2.48 Å) Mo–S bond lengths. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Mo+3.75+ and one H1+ atom. In the MoS2 ribbon, there are four inequivalent Mo+3.75+ sites. In the first Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.43 Å) Mo–S bond lengths. In the second Mo+3.75+ site, Mo+3.75+ is bonded in a distorted see-saw-like geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.37 Å. In the third Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.46 Å) Mo–S bond lengths. In the fourth Mo+3.75+ site, Mo+3.75+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.42 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo+3.75+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.75+ atoms.