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Title: Materials Data on ErFeC6(N3O2)2 by Materials Project

Abstract

FeEr(CN)6(O2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two iron molecules; and two Er(CN)6 clusters. In each Er(CN)6 cluster, Er3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.33 Å) and two longer (2.35 Å) Er–N bond lengths. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1199768
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; ErFeC6(N3O2)2; C-Er-Fe-N-O
OSTI Identifier:
1731351
DOI:
https://doi.org/10.17188/1731351

Citation Formats

The Materials Project. Materials Data on ErFeC6(N3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731351.
The Materials Project. Materials Data on ErFeC6(N3O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1731351
The Materials Project. 2020. "Materials Data on ErFeC6(N3O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1731351. https://www.osti.gov/servlets/purl/1731351. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731351,
title = {Materials Data on ErFeC6(N3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeEr(CN)6(O2)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,2,3,4-tetraoxacyclobutane molecules; two iron molecules; and two Er(CN)6 clusters. In each Er(CN)6 cluster, Er3+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are four shorter (2.33 Å) and two longer (2.35 Å) Er–N bond lengths. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.33+ site, C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Er3+ and one C+3.33+ atom.},
doi = {10.17188/1731351},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}