Campus Units

Ames Laboratory, Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

1993

Journal or Book Title

Journal of the American Chemical Society

Volume

115

Issue

9

First Page

3739

Last Page

3745

DOI

10.1021/ja00062a045

Abstract

CaAI4 undergoes a reversible, structural transformation at 170 °C according to high-temperature X-ray powder diffraction experiments. The high-temperature phase adopts the tetragonal BaAI4 structure (space group I4jmmm), while the low-temperature phase is monoclinic, C2jm, with lattice parameters, a = 6.1526 (15) A, b = 6.1730 (13) A, c = 6.3290 (14) A, (j = 118.026 (16)0 • The Landau theory of phase transitions correctly provided a structural model for the low-temperature phase, which could be subsequently refined. Also, electronic structure calculations on both forms of CaA14 allow rationalization of the transformation in terms of changes in local chemical bonding within the AI framework.

Comments

Reprinted (adapted) with permission from J. Am. Chem. Soc., 1993, 115 (9), pp 3739–3745. Copyright 1993 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

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