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Title: Materials Data on UAsH9O10 by Materials Project

Abstract

UAsH7O9H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two UAsH7O9 sheets oriented in the (0, 0, 1) direction. In each UAsH7O9 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. All As–O bond lengths are 1.72 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.35 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shortermore » (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707182
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; UAsH9O10; As-H-O-U
OSTI Identifier:
1286338
DOI:
10.17188/1286338

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on UAsH9O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286338.
Persson, Kristin, & Project, Materials. Materials Data on UAsH9O10 by Materials Project. United States. doi:10.17188/1286338.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on UAsH9O10 by Materials Project". United States. doi:10.17188/1286338. https://www.osti.gov/servlets/purl/1286338. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286338,
title = {Materials Data on UAsH9O10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {UAsH7O9H2O crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and two UAsH7O9 sheets oriented in the (0, 0, 1) direction. In each UAsH7O9 sheet, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. All As–O bond lengths are 1.72 Å. There are seven 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.35 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+, one As5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one As5+ atom.},
doi = {10.17188/1286338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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