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Title: Materials Data on SmFeH8C6(N3O2)2 by Materials Project

Abstract

FeSmC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four SmC6H4(N3O)2 clusters. In each SmC6H4(N3O)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.53 Å) Sm–N bond lengths. Both Sm–O bond lengths are 2.45 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sm3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1198412
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; SmFeH8C6(N3O2)2; C-Fe-H-N-O-Sm
OSTI Identifier:
1672395
DOI:
https://doi.org/10.17188/1672395

Citation Formats

The Materials Project. Materials Data on SmFeH8C6(N3O2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672395.
The Materials Project. Materials Data on SmFeH8C6(N3O2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1672395
The Materials Project. 2020. "Materials Data on SmFeH8C6(N3O2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1672395. https://www.osti.gov/servlets/purl/1672395. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1672395,
title = {Materials Data on SmFeH8C6(N3O2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {FeSmC6H4(N3O)2(H2O)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four iron molecules, eight water molecules, and four SmC6H4(N3O)2 clusters. In each SmC6H4(N3O)2 cluster, Sm3+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are four shorter (2.51 Å) and two longer (2.53 Å) Sm–N bond lengths. Both Sm–O bond lengths are 2.45 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Sm3+ and one C2+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sm3+ and two equivalent H1+ atoms.},
doi = {10.17188/1672395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}