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Title: Materials Data on Mo3NO9 by Materials Project

Abstract

(MoO3)6N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four ammonia molecules and two MoO3 sheets oriented in the (1, 0, 0) direction. In each MoO3 sheet, there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in amore » single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.« less

Publication Date:
Other Number(s):
mp-1192765
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; Mo3NO9; Mo-N-O
OSTI Identifier:
1729319
DOI:
https://doi.org/10.17188/1729319

Citation Formats

The Materials Project. Materials Data on Mo3NO9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729319.
The Materials Project. Materials Data on Mo3NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1729319
The Materials Project. 2019. "Materials Data on Mo3NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1729319. https://www.osti.gov/servlets/purl/1729319. Pub date:Fri Nov 15 00:00:00 EST 2019
@article{osti_1729319,
title = {Materials Data on Mo3NO9 by Materials Project},
author = {The Materials Project},
abstractNote = {(MoO3)6N2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four ammonia molecules and two MoO3 sheets oriented in the (1, 0, 0) direction. In each MoO3 sheet, there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.98 Å) Mo–O bond length. In the second Mo5+ site, Mo5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.69–2.46 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mo5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mo5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom.},
doi = {10.17188/1729319},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}