DOI: 10.17188/1727879
title: Materials Data on MoS6N by Materials Project

description: MoNS6 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of one MoNS6 sheet oriented in the (0, 0, 1) direction. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.49 Å. In the second Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the third Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.48 Å. In the fourth Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the fifth Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. In the sixth Mo6+ site, Mo6+ is bonded to eight S+0.67- atoms to form distorted face-sharing MoS8 hexagonal bipyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.49 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are a spread of N–S bond distances ranging from 3.35–3.68 Å. In the second N2- site, N2- is bonded in a 5-coordinate geometry to five S+0.67- atoms. There are a spread of N–S bond distances ranging from 3.35–3.67 Å. In the third N2- site, N2- is bonded in a 4-coordinate geometry to two S+0.67- atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) N–S bond lengths. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to two S+0.67- atoms. There are one shorter (3.46 Å) and one longer (3.48 Å) N–S bond lengths. In the fifth N2- site, N2- is bonded in a distorted water-like geometry to two S+0.67- atoms. There are one shorter (3.44 Å) and one longer (3.48 Å) N–S bond lengths. In the sixth N2- site, N2- is bonded in a distorted bent 120 degrees geometry to two S+0.67- atoms. There are one shorter (3.26 Å) and one longer (3.31 Å) N–S bond lengths. There are thirty-six inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to one Mo6+, two N2-, and one S+0.67- atom. The S–S bond length is 2.00 Å. In the second S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to one Mo6+, two N2-, and one S+0.67- atom. The S–S bond length is 2.00 Å. In the third S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to one Mo6+, two N2-, and one S+0.67- atom. The S–S bond length is 2.01 Å. In the fourth S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to one Mo6+, two N2-, and one S+0.67- atom. The S–S bond length is 2.01 Å. In the fifth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the sixth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the seventh S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Mo6+ and one S+0.67- atom. The S–S bond length is 1.97 Å. In the eighth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to one Mo6+ and one S+0.67- atom. The S–S bond length is 1.97 Å. In the ninth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. The S–S bond length is 1.99 Å. In the tenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. The S–S bond length is 1.99 Å. In the eleventh S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the twelfth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.08 Å. In the thirteenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. The S–S bond length is 2.01 Å. In the fourteenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. The S–S bond length is 2.01 Å. In the fifteenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the sixteenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.07 Å. In the seventeenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. In the eighteenth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. In the nineteenth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. In the twentieth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to two Mo6+ and one S+0.67- atom. In the twenty-first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. In the twenty-second S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the twenty-third S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. The S–S bond length is 1.99 Å. In the twenty-fourth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. The S–S bond length is 1.99 Å. In the twenty-fifth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.05 Å. In the twenty-sixth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two Mo6+ and one S+0.67- atom. The S–S bond length is 2.05 Å. In the twenty-seventh S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the twenty-eighth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the twenty-ninth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Mo6+ and one S+0.67- atom. In the thirtieth S+0.67- site, S+0.67- is bonded in a 2-coordinate geometry to two Mo6+ and one S+0.67- atom. In the thirty-first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. In the thirty-second S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+ and one S+0.67- atom. In the thirty-third S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two Mo6+ and one S+0.67- atom. In the thirty-fourth S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two Mo6+ and one S+0.67- atom. In the thirty-fifth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom. In the thirty-sixth S+0.67- site, S+0.67- is bonded in a 1-coordinate geometry to one Mo6+, one N2-, and one S+0.67- atom.