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Title: Materials Data on Mo2C4NO7 by Materials Project

Abstract

Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms.more » In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196795
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; Mo2C4NO7; C-Mo-N-O
OSTI Identifier:
1667130
DOI:
https://doi.org/10.17188/1667130

Citation Formats

The Materials Project. Materials Data on Mo2C4NO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667130.
The Materials Project. Materials Data on Mo2C4NO7 by Materials Project. United States. doi:https://doi.org/10.17188/1667130
The Materials Project. 2020. "Materials Data on Mo2C4NO7 by Materials Project". United States. doi:https://doi.org/10.17188/1667130. https://www.osti.gov/servlets/purl/1667130. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1667130,
title = {Materials Data on Mo2C4NO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.},
doi = {10.17188/1667130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}