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Materials Data on UH3CO6 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1720362· OSTI ID:1720362
UCH3O6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one UCH3O6 ribbon oriented in the (-1, 0, 1) direction. U5+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. C4+ 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 three 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U5+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent U5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one U5+ and two H1+ atoms.
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:
1720362
Report Number(s):
mp-1191449
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
C-H-O-U
UH3CO6
crystal structure