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Title: Materials Data on UP3H10BrO8 by Materials Project

Abstract

UP3(H5O4)2Br crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.52 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more » In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-740732
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; UP3H10BrO8; Br-H-O-P-U
OSTI Identifier:
1287935
DOI:
10.17188/1287935

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UP3H10BrO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287935.
Persson, Kristin, & Project, Materials. Materials Data on UP3H10BrO8 by Materials Project. United States. doi:10.17188/1287935.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UP3H10BrO8 by Materials Project". United States. doi:10.17188/1287935. https://www.osti.gov/servlets/purl/1287935. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287935,
title = {Materials Data on UP3H10BrO8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UP3(H5O4)2Br crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four hydrobromic acid molecules and two UP3(H5O4)2 sheets oriented in the (0, 0, 1) direction. In each UP3(H5O4)2 sheet, U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.52 Å. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.42 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P+2.33+ site, P+2.33+ is bonded in a distorted tetrahedral geometry to two equivalent H+0.60+ and two O2- atoms. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one P+2.33+ atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P+2.33+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one U4+ and two H+0.60+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P+2.33+ atom.},
doi = {10.17188/1287935},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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