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Title: Materials Data on CsMoN3O11 by Materials Project

Abstract

CsMoN3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.40–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.39 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.38 Å) N–O bond length. There are eleven inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200253
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; CsMoN3O11; Cs-Mo-N-O
OSTI Identifier:
1753516
DOI:
https://doi.org/10.17188/1753516

Citation Formats

The Materials Project. Materials Data on CsMoN3O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753516.
The Materials Project. Materials Data on CsMoN3O11 by Materials Project. United States. doi:https://doi.org/10.17188/1753516
The Materials Project. 2020. "Materials Data on CsMoN3O11 by Materials Project". United States. doi:https://doi.org/10.17188/1753516. https://www.osti.gov/servlets/purl/1753516. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1753516,
title = {Materials Data on CsMoN3O11 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMoN3O11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.40–3.78 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.52 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.35 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.39 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.38 Å) N–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo6+, and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Mo6+, and one N5+ atom.},
doi = {10.17188/1753516},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}