Determination ofABcrystal structures from atomic properties
- 15 January 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (2) , 1077-1080
- https://doi.org/10.1103/physrevb.39.1077
Abstract
We use atomic pseudopotential s-orbital radii and Pauling electronegativity χ to distinguish between four types of crystal structures (ZnS, NaCl, CsCl, and MnP or NiAs) for AB compounds. By relating χ to the s-orbital radii, an even simpler scheme results, indicating the important role of pseudopotential s-orbital radii for structural determination.Keywords
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