Materials Data on CsXe3O3F13 by Materials Project
Xe3CsO3F13 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Xe is bonded to one O and five F atoms to form XeOF5 square pyramids that share corners with four CsF12 cuboctahedra and corners with two equivalent XeOF5 square pyramids. The Xe–O bond length is 1.84 Å. There are a spread of Xe–F bond distances ranging from 2.04–2.72 Å. There are two inequivalent Cs sites. In the first Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.20 Å) and six longer (3.25 Å) Cs–F bond lengths. In the second Cs site, Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent XeOF5 square pyramids. There are six shorter (3.11 Å) and six longer (3.28 Å) Cs–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three equivalent Xe atoms. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the third F site, F is bonded in a distorted single-bond geometry to one Xe and one Cs atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Cs 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:
- 1281099
- Report Number(s):
- mp-651768
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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