Topological analyses of cuprite, Cu2O, using high-energy synchrotron-radiation data

Citation
T. Lippmann et Jr. Schneider, Topological analyses of cuprite, Cu2O, using high-energy synchrotron-radiation data, ACT CRYST A, 56, 2000, pp. 575-584
Citations number
40
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
ACTA CRYSTALLOGRAPHICA SECTION A
ISSN journal
01087673 → ACNP
Volume
56
Year of publication
2000
Part
6
Pages
575 - 584
Database
ISI
SICI code
0108-7673(200011)56:<575:TAOCCU>2.0.ZU;2-Q
Abstract
Topological analyses were performed on room-temperature and low-temperature high-energy synchrotron-radiation data from cuprite, Cu2O, using both sing le-exponential and analytical functions in the multipole model. Differences between the refinements of the data sets turned out to be small and the da ta were found to be well suited for the analyses and for evaluations of fur ther properties, e.g. the electrostatic potential and the Laplacian. The io nic character of the the copper-oxygen bond was impressively underlined by the results. On the `empty' tetrahedral sites, minima of the charge density were always found.