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Title: 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–Semore » 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.« less

Publication Date:
Other Number(s):
mp-1180460
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mo3C8Se13N2; C-Mo-N-Se
OSTI Identifier:
1676696
DOI:
https://doi.org/10.17188/1676696

Citation Formats

The Materials Project. Materials Data on Mo3C8Se13N2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676696.
The Materials Project. Materials Data on Mo3C8Se13N2 by Materials Project. United States. doi:https://doi.org/10.17188/1676696
The Materials Project. 2020. "Materials Data on Mo3C8Se13N2 by Materials Project". United States. doi:https://doi.org/10.17188/1676696. https://www.osti.gov/servlets/purl/1676696. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1676696,
title = {Materials Data on Mo3C8Se13N2 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1676696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}