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Title: Materials Data on U2CuAs2(HO)24 by Materials Project

Abstract

U2CuAs2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuAs2(HO2)8 framework. In the U2CuAs2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.51 Å) Cu–O bond lengths. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- ismore » bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698483
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; U2CuAs2(HO)24; As-Cu-H-O-U
OSTI Identifier:
1285361
DOI:
10.17188/1285361

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on U2CuAs2(HO)24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285361.
Persson, Kristin, & Project, Materials. Materials Data on U2CuAs2(HO)24 by Materials Project. United States. doi:10.17188/1285361.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on U2CuAs2(HO)24 by Materials Project". United States. doi:10.17188/1285361. https://www.osti.gov/servlets/purl/1285361. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285361,
title = {Materials Data on U2CuAs2(HO)24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {U2CuAs2(HO2)8(H2O)8 crystallizes in the tetragonal P4/nnc space group. The structure is three-dimensional and consists of sixteen water molecules and one U2CuAs2(HO2)8 framework. In the U2CuAs2(HO2)8 framework, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CuO6 octahedra and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.82 Å) and four longer (2.31 Å) U–O bond lengths. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.51 Å) Cu–O bond lengths. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share corners with four equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All As–O bond lengths are 1.72 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.},
doi = {10.17188/1285361},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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