Materials Data on Mo3S13N2O by Materials Project

Abstract

Mo3N2S13O crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Mo3N2S13O ribbon oriented in the (0, 1, 0) direction. 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 2.42–2.57 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 2.42–2.54 Å. In the third 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 2.41–2.56 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N5+ site, N5+ is bonded in a distorted water-like geometry to one S2- and one O2- atom. The N–S bond length is 2.35 Å. The N–O bond length is 1.16 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 2.06 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo6+, one S2-, and one O2- atom. The S–S bond length is 2.00 Å. The S–O bond length is 3.00 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.04 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 2.04 Å. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Mo6+ and one S2- atom. The S–S bond length is 2.04 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one Mo6+, one N5+, and one S2- atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one N5+, and one S2- atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two Mo6+, one S2-, and one O2- atom. The S–O bond length is 3.37 Å. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to one Mo6+, one S2-, and one O2- atom. The S–S bond length is 2.03 Å. The S–O bond length is 3.46 Å. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. 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 1-coordinate geometry to one Mo6+ and one S2- atom. O2- is bonded in a single-bond geometry to one N5+ and three S2- atoms.