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Title: Materials Data on SmH10C6S6N3O17F18 by Materials Project

Abstract

(SmH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four SmH10S3O11 clusters. In each SmH10S3O11 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.47 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more » In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196568
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; SmH10C6S6N3O17F18; C-F-H-N-O-S-Sm
OSTI Identifier:
1748463
DOI:
https://doi.org/10.17188/1748463

Citation Formats

The Materials Project. Materials Data on SmH10C6S6N3O17F18 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1748463.
The Materials Project. Materials Data on SmH10C6S6N3O17F18 by Materials Project. United States. doi:https://doi.org/10.17188/1748463
The Materials Project. 2019. "Materials Data on SmH10C6S6N3O17F18 by Materials Project". United States. doi:https://doi.org/10.17188/1748463. https://www.osti.gov/servlets/purl/1748463. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1748463,
title = {Materials Data on SmH10C6S6N3O17F18 by Materials Project},
author = {The Materials Project},
abstractNote = {(SmH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four SmH10S3O11 clusters. In each SmH10S3O11 cluster, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.39–2.47 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S+0.67+ atom.},
doi = {10.17188/1748463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}