Table 2.2.15.1

International
Tables for
Crystallography
Volume D
Physical properties of crystals
Edited by A. Authier

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International Tables for Crystallography (2006). Vol. D. ch. 2.2, p. 309

K. Schwarz^a ^*

^a Institut für Materialchemie, Technische Universität Wien, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria
Correspondence e-mail: kschwarz@theochem.tuwein.ac.at

Table 2.2.15.1 | top | pdf |
Partial O 2p charges (in electrons) and electric field gradient tensor O EFG (in 10²¹ V m⁻²) for YBa₂Cu₃O₇

Numbers in bold represent the main deviation from spherical symmetry in the [2p] charges and the related principal component of the EFG tensor.

Atom	$[p_{x}]$	$[ p_{y}]$	$[ p_{z}]$	$[ V_{aa} ]$	$[V_{bb} ]$	$[ V_{cc} ]$
O1	1.18	0.91	1.25	−6.1	18.3	−12.2
O2	1.01	1.21	1.18	11.8	−7.0	−4.8
O3	1.21	1.00	1.18	−7.0	11.9	−4.9
O4	1.18	1.19	0.99	−4.7	−7.0	11.7