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Title: Materials Data on K3Cu(NO3)5 by Materials Project

Abstract

K3Cu(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.02 Å. There are five 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 1.24–1.31 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 1.25–1.30 Å. In the third N5+ site, N5+ is bonded inmore » a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559099
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; K3Cu(NO3)5; Cu-K-N-O
OSTI Identifier:
1270671
DOI:
10.17188/1270671

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Cu(NO3)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270671.
Persson, Kristin, & Project, Materials. Materials Data on K3Cu(NO3)5 by Materials Project. United States. doi:10.17188/1270671.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Cu(NO3)5 by Materials Project". United States. doi:10.17188/1270671. https://www.osti.gov/servlets/purl/1270671. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270671,
title = {Materials Data on K3Cu(NO3)5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Cu(NO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.14 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.38 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.23 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.02 Å. There are five 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 1.24–1.31 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 1.25–1.30 Å. In the third 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 1.24–1.31 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. In the fifth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+, one Cu2+, and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one N5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N5+ atom.},
doi = {10.17188/1270671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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