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Title: Materials Data on ScH16C3S3O17F9 by Materials Project

Abstract

Sc(H2O)7Sc(H2O)9(CF3)6(SO3)6 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, one Sc(H2O)7 cluster, and one Sc(H2O)9 cluster. In the Sc(H2O)7 cluster, Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore » 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the Sc(H2O)9 cluster, Sc3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sc–O bond distances ranging from 2.21–2.60 Å. There are nine 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 0.98 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 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-693773
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; ScH16C3S3O17F9; C-F-H-O-S-Sc
OSTI Identifier:
1284660
DOI:
10.17188/1284660

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScH16C3S3O17F9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284660.
Persson, Kristin, & Project, Materials. Materials Data on ScH16C3S3O17F9 by Materials Project. United States. doi:10.17188/1284660.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on ScH16C3S3O17F9 by Materials Project". United States. doi:10.17188/1284660. https://www.osti.gov/servlets/purl/1284660. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284660,
title = {Materials Data on ScH16C3S3O17F9 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Sc(H2O)7Sc(H2O)9(CF3)6(SO3)6 crystallizes in the monoclinic Pm space group. The structure is zero-dimensional and consists of six fluoroform molecules, six sulfur trioxide molecules, one Sc(H2O)7 cluster, and one Sc(H2O)9 cluster. In the Sc(H2O)7 cluster, Sc3+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.15–2.31 Å. There are seven 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the Sc(H2O)9 cluster, Sc3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sc–O bond distances ranging from 2.21–2.60 Å. There are nine 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 0.98 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 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sc3+ and two equivalent H1+ atoms.},
doi = {10.17188/1284660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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