The Systematics of the Structures of Ternary Compounds Using Pseudopotential-Orbital Radii.
Abstract
Structural sorting diagrams have a long history of providing a qualitative understanding of the factors which determine the crystalline structure of a solid of given composition. The wide variety of structures found within the various families of ternary systems (e.g. AB2O4, ABO3), have been analysed by Muller and Roy in terms of structural sorting diagrams, using the Shannon-Prewitt ionic radii as indices. Recently, very successful structural sorting maps have been produced for a variety of structural problems using pseudopotential orbital radii as indices. These orbital radii are fundamental atomic parameters with many interpretive and practical advantages. In this work we construct structural sorting diagrams for the major ternary families using these orbital radii, and compare and contrast the results with the Muller and Roy (1974) ionic radii sorting diagrams. The results are used to shed new light on several problems of structural preference. Pseudopotential radii are used to sort ternary systems. By and large the sorting is only slightly better than that found using ionic radii, although the use of a third parameter allows sorting of the spinel and Cr3S4 types.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 11, 1986
- Accession Number
- ADA168596
Entities
People
- Jeremy K. Burdett
Organizations
- University of Chicago