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Title: Materials Data on K5CeNi2(NO2)12 by Materials Project

Abstract

K5Ce(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 K5Ce(NO2)12 framework. In the K5Ce(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 CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.86 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 CeO12 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 3.10–3.35 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.85 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 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 Ce3+, and one N3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-704967
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; K5CeNi2(NO2)12; Ce-K-N-Ni-O
OSTI Identifier:
1285796
DOI:
https://doi.org/10.17188/1285796

Citation Formats

The Materials Project. Materials Data on K5CeNi2(NO2)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285796.
The Materials Project. Materials Data on K5CeNi2(NO2)12 by Materials Project. United States. doi:https://doi.org/10.17188/1285796
The Materials Project. 2020. "Materials Data on K5CeNi2(NO2)12 by Materials Project". United States. doi:https://doi.org/10.17188/1285796. https://www.osti.gov/servlets/purl/1285796. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1285796,
title = {Materials Data on K5CeNi2(NO2)12 by Materials Project},
author = {The Materials Project},
abstractNote = {K5Ce(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 K5Ce(NO2)12 framework. In the K5Ce(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 CeO12 cuboctahedra and faces with six equivalent KO12 cuboctahedra. There are six shorter (2.79 Å) and six longer (2.86 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 CeO12 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 3.10–3.35 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and faces with four equivalent KO12 cuboctahedra. All Ce–O bond lengths are 2.85 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 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 Ce3+, and one N3+ atom.},
doi = {10.17188/1285796},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}