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Title: Materials Data on K2BaNi(NO2)6 by Materials Project

Abstract

K2Ba(NO2)6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one nickel molecule and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, there are two 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 3.02–3.41 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.50 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.28 Å. There are six inequivalent N3+ sites. In the first 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 second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. Inmore » 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. In the sixth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-690607
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; K2BaNi(NO2)6; Ba-K-N-Ni-O
OSTI Identifier:
1284549
DOI:
10.17188/1284549

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2BaNi(NO2)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284549.
Persson, Kristin, & Project, Materials. Materials Data on K2BaNi(NO2)6 by Materials Project. United States. doi:10.17188/1284549.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2BaNi(NO2)6 by Materials Project". United States. doi:10.17188/1284549. https://www.osti.gov/servlets/purl/1284549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284549,
title = {Materials Data on K2BaNi(NO2)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2Ba(NO2)6Ni crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one nickel molecule and one K2Ba(NO2)6 framework. In the K2Ba(NO2)6 framework, there are two 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 3.02–3.41 Å. In the second K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.98–3.50 Å. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.28 Å. There are six inequivalent N3+ sites. In the first 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 second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the third 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 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. In the sixth 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 twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one N3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one N3+ atom.},
doi = {10.17188/1284549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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