DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mo2(NCl3)3 by Materials Project

Abstract

Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In themore » second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194088
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; Mo2(NCl3)3; Cl-Mo-N
OSTI Identifier:
1714866
DOI:
https://doi.org/10.17188/1714866

Citation Formats

The Materials Project. Materials Data on Mo2(NCl3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714866.
The Materials Project. Materials Data on Mo2(NCl3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1714866
The Materials Project. 2020. "Materials Data on Mo2(NCl3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1714866. https://www.osti.gov/servlets/purl/1714866. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1714866,
title = {Materials Data on Mo2(NCl3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2(NCl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mo6+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share corners with three equivalent NCl12 cuboctahedra, faces with seven NCl12 cuboctahedra, and a faceface with one MoCl6 octahedra. There are three shorter (2.29 Å) and three longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to twelve Cl1- atoms to form NCl12 cuboctahedra that share corners with twelve NCl12 cuboctahedra, faces with six equivalent NCl12 cuboctahedra, and faces with six equivalent MoCl6 octahedra. There are a spread of N–Cl bond distances ranging from 3.46–3.63 Å. In the second N1- site, N1- is bonded to twelve Cl1- atoms to form distorted NCl12 cuboctahedra that share corners with nine NCl12 cuboctahedra, corners with three equivalent MoCl6 octahedra, faces with seven NCl12 cuboctahedra, and faces with four equivalent MoCl6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of N–Cl bond distances ranging from 3.45–3.75 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Mo6+ and four N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ and four N1- atoms.},
doi = {10.17188/1714866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}