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On the Al/Fe substitution in iron doped monocalcium aluminate — the crystal structure of CaAl_1.8Fe_0.2O₄

¹ FB Geowissenschaften (Kristallographie), Universität Bremen, Klagenfurter Str., D - 28359 Bremen, Germany
² Department of Geosciences, State University of New York at Stony Brook, Stony Brook, NY 11794–2100, USA

^* E-mail: vkahlen{at}min.uni-bremen.de

A calcium ferro-aluminate with composition CaAl_1.8Fe_0.2O₄ has been synthesized. The crystal structure of the phase was studied by X-ray single crystal diffraction and refined to an R1-index value of 0.033, for 1287 observed independent reflections, collected with graphite monochromatized MoK-radiation. The compound crystallizes in the monoclinic space group P12₁/nl with Z = 12. Cell parameters were a = 8.758(1) Å, b = 8.112(1) Å, c = 15.311(1) Å, β = 90.21(1)°. The crystal structure is characterized by layers of six-membered tetrahedral rings of ditrigonal shape showing two different ring conformations of up (U) and down (D) pointing vertices: UUDUDD and UDUDUD, respectively. The stacking of layers comprises a three-dimensional framework containing channels that are occupied by the calcium cations. The structure is isotypic with CaAl₂O₄, the major compound of calcium aluminate cements.

Key-words: calcium aluminate, iron substitution, cation distribution, structure analysis.