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Title: Materials Data on K5MoC7N7O by Materials Project

Abstract

MoK5C7N7O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one molybdenum molecule and one K5C7N7O framework. In the K5C7N7O framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and one O2- atom. The K–N bond length is 2.90 Å. The K–O bond length is 2.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.23 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.83–3.19 Å. The K–O bond length is 2.66 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.25 Å. The K–O bond length is 2.60 Å. There are sevenmore » inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+1.71+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. O2- is bonded in a trigonal non-coplanar geometry to three K1+ atoms.« less

Publication Date:
Other Number(s):
mp-1190879
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; K5MoC7N7O; C-K-Mo-N-O
OSTI Identifier:
1744077
DOI:
https://doi.org/10.17188/1744077

Citation Formats

The Materials Project. Materials Data on K5MoC7N7O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744077.
The Materials Project. Materials Data on K5MoC7N7O by Materials Project. United States. doi:https://doi.org/10.17188/1744077
The Materials Project. 2020. "Materials Data on K5MoC7N7O by Materials Project". United States. doi:https://doi.org/10.17188/1744077. https://www.osti.gov/servlets/purl/1744077. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744077,
title = {Materials Data on K5MoC7N7O by Materials Project},
author = {The Materials Project},
abstractNote = {MoK5C7N7O crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one molybdenum molecule and one K5C7N7O framework. In the K5C7N7O framework, there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one N3- and one O2- atom. The K–N bond length is 2.90 Å. The K–O bond length is 2.59 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.23 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.83–3.19 Å. The K–O bond length is 2.66 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.91–3.26 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to four N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.88–3.25 Å. The K–O bond length is 2.60 Å. There are seven inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.71+ site, C+1.71+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+1.71+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+1.71+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+1.71+ atom. O2- is bonded in a trigonal non-coplanar geometry to three K1+ atoms.},
doi = {10.17188/1744077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}