• Uberuaga, B. P.
• Grimes, R. W.
• Valdez, J. A.
• Sikafus, K. E.
• Cleave, A. R.
• Corish, S. M.
• Tang, M.
• Stanek, C. R.

Abstract

In this report, we develop an atom layer stacking model to describe systematically the crystal structures of complex materials. To illustrate the concepts, we consider a sequence of oxide compounds in which the metal cations progress in oxidation state from monovalent (M{sup 1+}) to tetravalent (M{sup 4+}). We use concepts relating to geometric subdivisions of a triangular atom net to describe the layered atom patterns in these compounds (concepts originally proposed by Shuichi Iida). We demonstrate that as a function of increasing oxidation state (from M{sup 1+} to M{sup 4+}), the layer stacking motifs used to generate each successive structure (specifically, motifs along a 3 symmetry axis), progress through the following sequence: MMO, MO, M{sub r}O, MO{sub r/s}O{sub u/v}, MOO (where M and O represent fully dense triangular atom nets and r/s and u/v are fractions used to describe partially filled triangular atom nets). We also develop complete crystallographic descriptions for the compounds in our oxidation sequence using trigonal space group R{bar 3}.

Topics

• compound
• layered
• space group