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Title: Materials Data on PrH(SeO3)2 by Materials Project

Abstract

PrH(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.78 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.80 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. Inmore » the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733581
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; PrH(SeO3)2; H-O-Pr-Se
OSTI Identifier:
1287688
DOI:
10.17188/1287688

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on PrH(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287688.
Persson, Kristin, & Project, Materials. Materials Data on PrH(SeO3)2 by Materials Project. United States. doi:10.17188/1287688.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on PrH(SeO3)2 by Materials Project". United States. doi:10.17188/1287688. https://www.osti.gov/servlets/purl/1287688. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1287688,
title = {Materials Data on PrH(SeO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {PrH(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.78 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.49–2.80 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.60 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.82 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.84 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.77 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one H1+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom.},
doi = {10.17188/1287688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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