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Title: Materials Data on Pr2H8S3O16 by Materials Project

Abstract

Pr2H8S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.51 Å. There are eight 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 0.98 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,more » 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1199712
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; Pr2H8S3O16; H-O-Pr-S
OSTI Identifier:
1724896
DOI:
https://doi.org/10.17188/1724896

Citation Formats

The Materials Project. Materials Data on Pr2H8S3O16 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1724896.
The Materials Project. Materials Data on Pr2H8S3O16 by Materials Project. United States. doi:https://doi.org/10.17188/1724896
The Materials Project. 2019. "Materials Data on Pr2H8S3O16 by Materials Project". United States. doi:https://doi.org/10.17188/1724896. https://www.osti.gov/servlets/purl/1724896. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1724896,
title = {Materials Data on Pr2H8S3O16 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2H8S3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.51 Å. There are eight 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 0.98 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 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S6+ site, S6+ 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and two H1+ atoms.},
doi = {10.17188/1724896},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}