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Title: Materials Data on K5YNi2(NO2)12 by Materials Project

Abstract

K5Y(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K5Y(NO2)12 framework. In the K5Y(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.08–3.35 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- ismore » 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 two K1+, one Y3+, and one N3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-687239
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; K5YNi2(NO2)12; K-N-Ni-O-Y
OSTI Identifier:
1284427
DOI:
10.17188/1284427

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5YNi2(NO2)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284427.
Persson, Kristin, & Project, Materials. Materials Data on K5YNi2(NO2)12 by Materials Project. United States. doi:10.17188/1284427.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K5YNi2(NO2)12 by Materials Project". United States. doi:10.17188/1284427. https://www.osti.gov/servlets/purl/1284427. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1284427,
title = {Materials Data on K5YNi2(NO2)12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K5Y(NO2)12(Ni)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four nickel molecules and one K5Y(NO2)12 framework. In the K5Y(NO2)12 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share faces with two equivalent YO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with two equivalent YO12 cuboctahedra, edges with four equivalent KO12 cuboctahedra, and faces with four equivalent KO12 cuboctahedra. There are a spread of K–O bond distances ranging from 3.08–3.35 Å. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Y–O bond lengths are 2.77 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are two 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 two K1+, one Y3+, and one N3+ atom.},
doi = {10.17188/1284427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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