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Title: Materials Data on K5CeCo2(NO2)12 by Materials Project

Abstract

K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. 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 (2.80 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 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 2.99–3.14 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 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) N–O bond length. There are twomore » 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.« less

Publication Date:
Other Number(s):
mp-704908
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; K5CeCo2(NO2)12; Ce-Co-K-N-O
OSTI Identifier:
1285786
DOI:
https://doi.org/10.17188/1285786

Citation Formats

The Materials Project. Materials Data on K5CeCo2(NO2)12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285786.
The Materials Project. Materials Data on K5CeCo2(NO2)12 by Materials Project. United States. doi:https://doi.org/10.17188/1285786
The Materials Project. 2020. "Materials Data on K5CeCo2(NO2)12 by Materials Project". United States. doi:https://doi.org/10.17188/1285786. https://www.osti.gov/servlets/purl/1285786. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1285786,
title = {Materials Data on K5CeCo2(NO2)12 by Materials Project},
author = {The Materials Project},
abstractNote = {K5CeCo2(NO2)12 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. 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 (2.80 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 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 2.99–3.14 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 2.84 Å. Co2+ is bonded in a distorted octahedral geometry to six equivalent N3+ atoms. All Co–N bond lengths are 1.95 Å. N3+ is bonded in a distorted bent 120 degrees geometry to one Co2+ and 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 Ce3+, and one N3+ atom.},
doi = {10.17188/1285786},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}