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Title: Materials Data on Cs10(Mo2N5)3 by Materials Project

Abstract

Cs10(Mo2N5)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.16 Å. Mo+5.83+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent Mo+5.83+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo+5.83+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Mo+5.83+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685609
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; Cs10(Mo2N5)3; Cs-Mo-N
OSTI Identifier:
1284205
DOI:
10.17188/1284205

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs10(Mo2N5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284205.
Persson, Kristin, & Project, Materials. Materials Data on Cs10(Mo2N5)3 by Materials Project. United States. doi:10.17188/1284205.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs10(Mo2N5)3 by Materials Project". United States. doi:10.17188/1284205. https://www.osti.gov/servlets/purl/1284205. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284205,
title = {Materials Data on Cs10(Mo2N5)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs10(Mo2N5)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two equivalent N3- atoms. There are one shorter (3.07 Å) and one longer (3.13 Å) Cs–N bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.27–3.60 Å. In the third Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six equivalent N3- atoms. All Cs–N bond lengths are 3.16 Å. Mo+5.83+ is bonded to four N3- atoms to form corner-sharing MoN4 tetrahedra. There are a spread of Mo–N bond distances ranging from 1.78–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two Cs1+ and two equivalent Mo+5.83+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo+5.83+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Mo+5.83+ atoms.},
doi = {10.17188/1284205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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