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Title: Materials Data on Cs5CeNi2(NO2)12 by Materials Project

Abstract

Cs5Ce(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 Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent CsO12 cuboctahedra. There are six shorter (3.10 Å) and six longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent CsO12 cuboctahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.34–3.62 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.97 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 single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+, one Ce3+, and one N3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-704975
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; Cs5CeNi2(NO2)12; Ce-Cs-N-Ni-O
OSTI Identifier:
1285797
DOI:
10.17188/1285797

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs5CeNi2(NO2)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285797.
Persson, Kristin, & Project, Materials. Materials Data on Cs5CeNi2(NO2)12 by Materials Project. United States. doi:10.17188/1285797.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs5CeNi2(NO2)12 by Materials Project". United States. doi:10.17188/1285797. https://www.osti.gov/servlets/purl/1285797. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285797,
title = {Materials Data on Cs5CeNi2(NO2)12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs5Ce(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 Cs5Ce(NO2)12 framework. In the Cs5Ce(NO2)12 framework, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent CsO12 cuboctahedra. There are six shorter (3.10 Å) and six longer (3.15 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent CsO12 cuboctahedra, and faces with four equivalent CsO12 cuboctahedra. There are a spread of Cs–O bond distances ranging from 3.34–3.62 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra and faces with four equivalent CsO12 cuboctahedra. All Ce–O bond lengths are 2.97 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 single-bond geometry to three Cs1+ and one N3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+, one Ce3+, and one N3+ atom.},
doi = {10.17188/1285797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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