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Title: Materials Data on MoNCl3 by Materials Project

Abstract

MoNCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MoNCl3 cluster. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.13 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.28–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.30–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded inmore » a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-23396
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MoNCl3; Cl-Mo-N
OSTI Identifier:
1199477
DOI:
https://doi.org/10.17188/1199477

Citation Formats

The Materials Project. Materials Data on MoNCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199477.
The Materials Project. Materials Data on MoNCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1199477
The Materials Project. 2020. "Materials Data on MoNCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1199477. https://www.osti.gov/servlets/purl/1199477. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199477,
title = {Materials Data on MoNCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {MoNCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one MoNCl3 cluster. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.13 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.28–2.37 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to two N3- and three Cl1- atoms. There is one shorter (1.70 Å) and one longer (2.12 Å) Mo–N bond length. There are a spread of Mo–Cl bond distances ranging from 2.30–2.33 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Mo6+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two Mo6+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom.},
doi = {10.17188/1199477},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}