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MoS4(CH3NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 4sm molecules and eight methylammonium molecules.
Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
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.