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Title: Materials Data on K3VC5N5O by Materials Project

Abstract

K3VC5N5O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.88–2.98 Å. The K–O bond length is 2.97 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.85–3.02 Å. The K–O bond length is 2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.90–3.29 Å. The K–O bond length is 3.20 Å. V2+ is bonded in a single-bond geometry to one O2- atom. The V–O bond length is 1.68 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length ismore » 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+2.40+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one V2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-705009
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; K3VC5N5O; C-K-N-O-V
OSTI Identifier:
1285808
DOI:
https://doi.org/10.17188/1285808

Citation Formats

The Materials Project. Materials Data on K3VC5N5O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285808.
The Materials Project. Materials Data on K3VC5N5O by Materials Project. United States. doi:https://doi.org/10.17188/1285808
The Materials Project. 2020. "Materials Data on K3VC5N5O by Materials Project". United States. doi:https://doi.org/10.17188/1285808. https://www.osti.gov/servlets/purl/1285808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285808,
title = {Materials Data on K3VC5N5O by Materials Project},
author = {The Materials Project},
abstractNote = {K3VC5N5O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.88–2.98 Å. The K–O bond length is 2.97 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.85–3.02 Å. The K–O bond length is 2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.90–3.29 Å. The K–O bond length is 3.20 Å. V2+ is bonded in a single-bond geometry to one O2- atom. The V–O bond length is 1.68 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+2.40+ atom. O2- is bonded in a distorted single-bond geometry to three K1+ and one V2+ atom.},
doi = {10.17188/1285808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}