Materials Data on MoS2 by Materials Project

Abstract

MoS2 crystallizes in the orthorhombic Pmmn space group. The structure is one-dimensional and consists of two MoS2 ribbons oriented in the (1, 0, 0) direction. there are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ 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 second Mo4+ site, Mo4+ 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 Mo4+ site, Mo4+ 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 fourth Mo4+ site, Mo4+ 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 Mo4+ site, Mo4+ 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 Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.42 Å) and two longer (2.47 Å) Mo–S bond lengths. In the seventh Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. All Mo–S bond lengths are 2.39 Å. In the eighth Mo4+ site, Mo4+ is bonded to six S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. There are four shorter (2.39 Å) and two longer (2.42 Å) Mo–S bond lengths. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. The S–Mo bond length is 2.42 Å. In the third S2- site, S2- is bonded in an L-shaped geometry to two equivalent Mo4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo4+ atoms.