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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MoSI by Materials Project

MoSI crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo3+ is bonded to three equivalent S2- and three equivalent I1- atoms to form distorted edge-sharing MoS3I3 octahedra. All Mo–S bond lengths are 2.37 Å. All Mo–I bond lengths are 2.96 Å. S2- is bonded in a 12-coordinate geometry to three equivalent Mo3+ atoms. I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(SI)2 by Materials Project

Mo(SI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Mo(SI)2 sheet oriented in the (0, 0, 1) direction. Mo6+ is bonded in a 8-coordinate geometry to four S2- and four equivalent I1- atoms. There are two shorter (2.43 Å) and two longer (2.44 Å) Mo–S bond lengths. There are two shorter (2.86 Å) and two longer (3.19 Å) Mo–I bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Mo6+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 9-coordinate geometry to two equivalent Mo6+ and one S2- atom. I1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ atoms.

36 MATERIALS SCIENCE↗