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Title: Materials Data on PrH3CSO7 by Materials Project

Abstract

PrCH3SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.78 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the second O2- site, O2- is bondedmore » in a distorted single-bond geometry to one Pr3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S4+ atom.« less

Publication Date:
Other Number(s):
mp-1202097
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; PrH3CSO7; C-H-O-Pr-S
OSTI Identifier:
1726835
DOI:
https://doi.org/10.17188/1726835

Citation Formats

The Materials Project. Materials Data on PrH3CSO7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1726835.
The Materials Project. Materials Data on PrH3CSO7 by Materials Project. United States. doi:https://doi.org/10.17188/1726835
The Materials Project. 2019. "Materials Data on PrH3CSO7 by Materials Project". United States. doi:https://doi.org/10.17188/1726835. https://www.osti.gov/servlets/purl/1726835. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1726835,
title = {Materials Data on PrH3CSO7 by Materials Project},
author = {The Materials Project},
abstractNote = {PrCH3SO7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.78 Å. C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. 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. S4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S4+ atom.},
doi = {10.17188/1726835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}