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Title: Materials Data on TbH12S2NO12 by Materials Project

Abstract

TbH6S2O11NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two TbH6S2O11 sheets oriented in the (0, 1, 0) direction. In each TbH6S2O11 sheet, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.61 Å. There are six 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 lengthmore » is 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733998
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; TbH12S2NO12; H-N-O-S-Tb
OSTI Identifier:
1287730
DOI:
10.17188/1287730

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on TbH12S2NO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287730.
Persson, Kristin, & Project, Materials. Materials Data on TbH12S2NO12 by Materials Project. United States. doi:10.17188/1287730.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on TbH12S2NO12 by Materials Project". United States. doi:10.17188/1287730. https://www.osti.gov/servlets/purl/1287730. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1287730,
title = {Materials Data on TbH12S2NO12 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {TbH6S2O11NH4H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules; four water molecules; and two TbH6S2O11 sheets oriented in the (0, 1, 0) direction. In each TbH6S2O11 sheet, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.34–2.61 Å. There are six 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Tb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ and one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one S2+ atom.},
doi = {10.17188/1287730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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