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DOE OSTI2020

Materials Data on YbF by Materials Project

YbF is Wurtzite structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four F atoms to form corner-sharing YbF4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.37 Å) Yb–F bond lengths. In the second Yb site, Yb is bonded to four F atoms to form corner-sharing YbF4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Yb–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to four Yb atoms to form corner-sharing FYb4 tetrahedra. In the second F site, F is bonded to four Yb atoms to form corner-sharing FYb4 tetrahedra.

36 MATERIALS SCIENCE↗

NASA NTRS1994

Theoretical Studies of PNC in Molecules: current Capabilites, Future Prospects, and Issues

The current capabilities of relativistic electronic structure codes for calculations on molecules such as TlF and YbF, which are of interest in the study of parity non-conservation, will be presented. The issues of basis set size and correlation methods will be discussed, and planned developments of the codes which would extend the range of their capabilities will be outlined. Issues of the sensitivity of the desired properties to the form of the nuclear potential and the flexibility of the wave function near the nucleus will be raised to stimulate discussion.

Dyall, Kenneth G.↗