DOE OSTI2015
(MoS2)9Mo9(HS9)2 crystallizes in the orthorhombic Pmm2 space group. The structure is one-dimensional and consists of one Mo9(HS9)2 ribbon oriented in the (1, 0, 0) direction and one MoS2 ribbon oriented in the (1, 0, 0) direction. In the Mo9(HS9)2 ribbon, there are eight inequivalent Mo+3.89+ sites. In the first Mo+3.89+ site, Mo+3.89+ 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. In the second Mo+3.89+ site, Mo+3.89+ 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. In the third Mo+3.89+ site, Mo+3.89+ 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+3.89+ site, Mo+3.89+ 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 fifth Mo+3.89+ site, Mo+3.89+ 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. In the sixth Mo+3.89+ site, Mo+3.89+ 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. In the seventh Mo+3.89+ site, Mo+3.89+ 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 eighth Mo+3.89+ site, Mo+3.89+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are two shorter (2.38 Å) and four longer (2.49 Å) Mo–S bond lengths. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.89+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Mo+3.89+ and one H1+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the MoS2 ribbon, there are eight inequivalent Mo+3.89+ sites. In the first Mo+3.89+ site, Mo+3.89+ 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. In the second Mo+3.89+ site, Mo+3.89+ is bonded to six equivalent 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. In the third Mo+3.89+ site, Mo+3.89+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.41 Å. In the fourth Mo+3.89+ site, Mo+3.89+ 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. In the fifth Mo+3.89+ site, Mo+3.89+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.41 Å) and two longer (2.47 Å) Mo–S bond lengths. In the sixth Mo+3.89+ site, Mo+3.89+ 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 seventh Mo+3.89+ site, Mo+3.89+ 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. In the eighth Mo+3.89+ site, Mo+3.89+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.41 Å) Mo–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo+3.89+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+3.89+ atoms.