Materials Data on Cs2UH(OF2)2 by Materials Project
Cs2UH(OF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to two equivalent H1+, two O2-, and five F1- atoms. There are one shorter (3.34 Å) and one longer (3.40 Å) Cs–H bond lengths. There are one shorter (3.18 Å) and one longer (3.47 Å) Cs–O bond lengths. There are a spread of Cs–F bond distances ranging from 2.97–3.31 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent H1+, three O2-, and three F1- atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.02–3.38 Å. There are a spread of Cs–F bond distances ranging from 2.88–3.15 Å. U5+ is bonded to two O2- and five F1- atoms to form distorted edge-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.84 Å) and one longer (1.86 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.19–2.41 Å. H1+ is bonded in a 4-coordinate geometry to four Cs1+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Cs1+ and one U5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Cs1+ and one U5+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent U5+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and one U5+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Cs1+ and one U5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1734089
- Report Number(s):
- mp-1215125
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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