Materials Data on Mo3H20C8S13N2 by Materials Project

Abstract

Mo3S13(C4NH10)2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two Mo3S13 clusters. In each Mo3S13 cluster, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form distorted face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.51 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form distorted face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.52 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 2.02 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.03 Å. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom.