DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on UAs2H12(C3O2)4 by Materials Project

Abstract

UAs2H2(CO4)2(CH)10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of forty methane molecules and two UAs2H2(CO4)2 sheets oriented in the (0, 0, 1) direction. In each UAs2H2(CO4)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four AsCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one AsCO3 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and amore » cornercorner with one AsCO3 tetrahedra. There is two shorter (1.70 Å) and one longer (1.82 Å) As–O bond length. 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 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one U4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196367
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; UAs2H12(C3O2)4; As-C-H-O-U
OSTI Identifier:
1732338
DOI:
https://doi.org/10.17188/1732338

Citation Formats

The Materials Project. Materials Data on UAs2H12(C3O2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1732338.
The Materials Project. Materials Data on UAs2H12(C3O2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1732338
The Materials Project. 2019. "Materials Data on UAs2H12(C3O2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1732338. https://www.osti.gov/servlets/purl/1732338. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1732338,
title = {Materials Data on UAs2H12(C3O2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {UAs2H2(CO4)2(CH)10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of forty methane molecules and two UAs2H2(CO4)2 sheets oriented in the (0, 0, 1) direction. In each UAs2H2(CO4)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four AsCO3 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.54 Å. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one AsCO3 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the second As3- site, As3- is bonded to one C+0.50+ and three O2- atoms to form AsCO3 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and a cornercorner with one AsCO3 tetrahedra. There is two shorter (1.70 Å) and one longer (1.82 Å) As–O bond length. 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 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two As3- atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one As3- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one U4+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one As3- atom.},
doi = {10.17188/1732338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}