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Rietveld Refinement of the Crystal Structure of α-Be3

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Rietveld Refinement of the Crystal Structure of α -Be

3

N

2

and the Experimental Determination of Optical Band Gaps for Mg

3

N

2

, Ca

3

N

2

and CaMg

2

N

2

Olaf Reckewega, Cora Linda, Arndt Simonb, and Francis J. DiSalvoa

aBaker Laboratory, Department of Chemistry and Chemical Biology Cornell University, Ithaca, NY 14853-1301, USA

bMax-Planck-Institut f¨ur Festk¨orperforschung, D-70569 Stuttgart

Reprint requests to Dr. O. Reckeweg or Prof. Dr. F. J. DiSalvo. E-mail: olaf.reykjavik@gmx.de Z. Naturforsch. 58b, 159 – 162 (2003); received October 15, 2002

α-Be3N2powder was obtained by reacting Be metal with dry, flowing N2at 1600 K. The product contained 5.9(7) wt.% of BeO. The anti-bixbyite structure suggested earlier was verified through Rietveld refinement on the basis of X-ray powder data (Ia¯3 (#206); a=814.518(6)pm). The optical band gaps ofα-Be3N2, Mg3N2and Ca3N2are compared with newly measured values for Mg3N2, Ca3N2and CaMg2N2.

Key words: Beryllium Nitride, Optical Band Gap, Rietveld Refinement, Structure Elucidation

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