Premium
Reassessment of the electron density in Cu 2 O using γ‐ray diffraction
Author(s) -
Jauch Wolfgang,
Reehuis Manfred
Publication year - 2014
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520614021866
Subject(s) - mosaicity , electron density , atomic physics , anharmonicity , multipole expansion , diffraction , electron , charge density , neutron diffraction , chemistry , ionization , electron diffraction , physics , crystallography , x ray crystallography , crystal structure , materials science , condensed matter physics , ion , nuclear physics , optics , organic chemistry , quantum mechanics
The electron‐density distribution in Cu 2 O has been critically reexamined to test controversial conclusions from earlier experimental and theoretical studies. The electron density is derived via multipole refinement of high‐quality single‐crystal diffraction data, collected at room temperature with 316.5 keV gamma radiation. Four γ‐lines in the energy range 200–600 keV have been used to extrapolate extinction‐free low‐order structure factors. The remaining extinction corrections refine to a crystal mosaicity identical to the observed one. There is no support for anharmonic contributions to the thermal parameters. Important features of the derived electron density are (i) a partially filled orbital, (ii) an incomplete ionization of Cu and O, and (iii) no interstitial Cu–Cu charge pileup, thereby refuting the covalent bonding hypothesis.