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Title: Materials Data on K4MoC4(N2O)2 by Materials Project

Abstract

K4MoC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.80–3.14 Å. There are one shorter (2.63 Å) and one longer (2.93 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to three N3- and one O2- atom to form distorted corner-sharing KN3O tetrahedra. There are a spread of K–N bond distances ranging from 2.80–2.91 Å. The K–O bond length is 2.60 Å. Mo6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.87 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+1.50+ atom.more » In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+1.50+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1212303
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; K4MoC4(N2O)2; C-K-Mo-N-O
OSTI Identifier:
1708044
DOI:
https://doi.org/10.17188/1708044

Citation Formats

The Materials Project. Materials Data on K4MoC4(N2O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708044.
The Materials Project. Materials Data on K4MoC4(N2O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708044
The Materials Project. 2019. "Materials Data on K4MoC4(N2O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708044. https://www.osti.gov/servlets/purl/1708044. Pub date:Thu Apr 18 00:00:00 EDT 2019
@article{osti_1708044,
title = {Materials Data on K4MoC4(N2O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4MoC4(N2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.80–3.14 Å. There are one shorter (2.63 Å) and one longer (2.93 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to three N3- and one O2- atom to form distorted corner-sharing KN3O tetrahedra. There are a spread of K–N bond distances ranging from 2.80–2.91 Å. The K–O bond length is 2.60 Å. Mo6+ is bonded in a linear geometry to two equivalent O2- atoms. Both Mo–O bond lengths are 1.87 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+1.50+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+1.50+ atom. O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom.},
doi = {10.17188/1708044},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {4}
}