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Title: Materials Data on MoC8N4Cl7 by Materials Project

Abstract

MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond lengthmore » is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1197329
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; MoC8N4Cl7; C-Cl-Mo-N
OSTI Identifier:
1705365
DOI:
https://doi.org/10.17188/1705365

Citation Formats

The Materials Project. Materials Data on MoC8N4Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705365.
The Materials Project. Materials Data on MoC8N4Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1705365
The Materials Project. 2020. "Materials Data on MoC8N4Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1705365. https://www.osti.gov/servlets/purl/1705365. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705365,
title = {Materials Data on MoC8N4Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {MoC4(NCl3)2C4N2Cl crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of two C4N2Cl clusters and two MoC4(NCl3)2 clusters. In each C4N2Cl cluster, there are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.23 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.29 Å. The C–Cl bond length is 1.98 Å. N3- is bonded in a linear geometry to two C2+ atoms. Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In each MoC4(NCl3)2 cluster, Mo3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.26–2.80 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.75 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo3+ and one C2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.},
doi = {10.17188/1705365},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}