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Materials Data on ThUH8(C2O5)4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1685087· OSTI ID:1685087
UThH8(C2O5)4 crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of two UThH8(C2O5)4 sheets oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of U–O bond distances ranging from 2.47–2.56 Å. Th4+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Th–O bond distances ranging from 2.52–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ 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 C3+ site, C3+ 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one U4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Th4+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one C3+ 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:
1685087
Report Number(s):
mp-1217479
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-H-O-Th-U
ThUH8(C2O5)4
crystal structure