Materials Data on Mo3C8Se13N2 by Materials Project

Abstract

Mo3C8N2Se13 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Mo3C8N2Se13 clusters. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.65 Å. In the second Mo6+ site, Mo6+ is bonded to seven Se2- atoms to form distorted face-sharing MoSe7 pentagonal bipyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.75 Å. There are four inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.50 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a distorted single-bond geometry to one Se2- atom. The C–Se bond length is 2.24 Å. N3- is bonded in a 3-coordinate geometry to three C+1.75+ and one Se2- atom. The N–Se bond length is 3.69 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Mo6+, two equivalent C+1.75+, and one Se2- atom. The Se–Se bond length is 2.32 Å. In the second Se2- site, Se2- is bonded in a 12-coordinate geometry to three Mo6+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mo6+ and one Se2- atom. The Se–Se bond length is 2.32 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mo6+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 8-coordinate geometry to two equivalent Mo6+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Mo6+, one N3-, and one Se2- atom. The Se–Se bond length is 2.26 Å. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mo6+ and one Se2- atom.