Materials Data on Mo(SI)2 by Materials Project

Abstract

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.