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Materials Data on UH4(C2O5)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1652886· OSTI ID:1652886

UH4(C2O5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two UH4(C2O5)2 sheets oriented in the (1, 0, 0) direction. U6+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.42–2.54 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–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 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one U6+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+2.50+ atom.

Research Organization:
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Contributing Organization:
The Materials Project; MIT; UC Berkeley; Duke; U Louvain
DOE Contract Number:
AC02-05CH11231
OSTI ID:
1652886
Report Number(s):
mp-1197308
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-H-O-U
UH4(C2O5)2
crystal structure