DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K3Ni(NO2)5 by Materials Project

Abstract

K3Ni(NO2)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.76–3.02 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.18 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.17 Å. Ni2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Ni–O bond lengths. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in amore » bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one N3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223825
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; K3Ni(NO2)5; K-N-Ni-O
OSTI Identifier:
1740406
DOI:
https://doi.org/10.17188/1740406

Citation Formats

The Materials Project. Materials Data on K3Ni(NO2)5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740406.
The Materials Project. Materials Data on K3Ni(NO2)5 by Materials Project. United States. doi:https://doi.org/10.17188/1740406
The Materials Project. 2020. "Materials Data on K3Ni(NO2)5 by Materials Project". United States. doi:https://doi.org/10.17188/1740406. https://www.osti.gov/servlets/purl/1740406. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740406,
title = {Materials Data on K3Ni(NO2)5 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ni(NO2)5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.76–3.02 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.18 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.17 Å. Ni2+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.16 Å) Ni–O bond lengths. There are five inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the fifth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ni2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one N3+ atom.},
doi = {10.17188/1740406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}