Ab initio crystal structure solution of the novel intermetallic compound Nd3(Fe,Ti)29
Journal of Alloys and CompoundsVolume 234, Issue 1, 1 February 1996, Pages 62-66V. Psycharis, O. Kalogirou, D. Niarchos and M. Gjoka
NCSR “Demokritos”, Institute of Materials Science, 15310 Ag. Paraskevi, Attiki, Greece
Received 17 July 1995.
Available online 5 February 1999.
Abstract
X-ray powder diffraction data have been used for the ab initio crystal structure solution of the novel intermetallic compound Nd3(Fe,Ti)29. The structure has been determined by a combined use of the Patterson and Fourier synthesis methods and the Rietveld decomposition formula. The compound crystallizes in the monoclinic A2/m space group: a = 10.6463(7) Å, B = 8.5958(6) Å, C = 9.7534(7) Å, β = 96.94(1)°. The 6 Nd atoms per cell occupy two crystallographically different sites (2a, 4i) and the 58 (Fe,Ti) atoms are distributed in 11 crystalographically different sites. The structure is a mixture of the tetragonal ThMn12 and the rhombohedral Th2Zn17 types of structures.
Journal of Alloys and CompoundsVolume 234, Issue 1, 1 February 1996, Pages 62-66V. Psycharis, O. Kalogirou, D. Niarchos and M. Gjoka
NCSR “Demokritos”, Institute of Materials Science, 15310 Ag. Paraskevi, Attiki, Greece
Received 17 July 1995.
Available online 5 February 1999.
Abstract
X-ray powder diffraction data have been used for the ab initio crystal structure solution of the novel intermetallic compound Nd3(Fe,Ti)29. The structure has been determined by a combined use of the Patterson and Fourier synthesis methods and the Rietveld decomposition formula. The compound crystallizes in the monoclinic A2/m space group: a = 10.6463(7) Å, B = 8.5958(6) Å, C = 9.7534(7) Å, β = 96.94(1)°. The 6 Nd atoms per cell occupy two crystallographically different sites (2a, 4i) and the 58 (Fe,Ti) atoms are distributed in 11 crystalographically different sites. The structure is a mixture of the tetragonal ThMn12 and the rhombohedral Th2Zn17 types of structures.
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