Materials Data on Mo3C8S13N2 by Materials Project
Mo3S13(C)2(C3N)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; and one Mo3S13 cluster. In the Mo3S13 cluster, there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. In the second Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. In the third Mo6+ site, Mo6+ is bonded to seven S2- atoms to form face-sharing MoS7 pentagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.38–2.51 Å. There are thirteen 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 1.97 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 1.97 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. The S–S bond length is 1.97 Å. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Mo6+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+ and one S2- atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to one Mo6+ and one S2- atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to three Mo6+ atoms. In the eighth 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 ninth 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 tenth 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 eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+ and one S2- atom.