Redetermination of the crystal structure of R 5Si4 (R = Pr, Nd) from single-crystal X-ray diffraction data

Abstract

The crystal structures of praseodymium silicide (5/4), Pr5Si4, and neodymium silicide (5/4), Nd5Si4, were redetermined using high-quality single-crystal X-ray diffraction data. The previous structure reports of Pr5Si4 were only based on powder X-ray diffraction data [Smith et al. (1967). Acta Cryst. 22 940-943; Yang et al. (2002b ). J. Alloys Compd. 339, 189-194; Yang et al., (2003). J. Alloys Compd. 263, 146-153]. On the other hand, the structure of Nd5Si4 has been determined from powder data [neutron; Cadogan et al., (2002). J. Phys. Condens. Matter, 14, 7191-7200] and X-ray [Smith et al. (1967). Acta Cryst. 22 940-943; Yang et al. (2002b ). J. Alloys Compd. 339, 189-194; Yang et al., (2003). J. Alloys Compd. 263, 146-153] and single-crystal data with isotropic atomic displacement parameters [Roger et al., (2006). J. Alloys Compd. 415, 73-84]. In addition, the anisotropic atomic displacement parameters for all atomic sites have been determined for the first time. These compounds are confirmed to have the tetragonal Zr5Si4-type structure (space group: P41212), as reported previously (Smith et al., 1967). The structure is built up by distorted body-centered cubes consisting of Pr(Nd) atoms, which are linked to each other by edge-sharing to form a three-dimensional framework. This framework delimits zigzag channels in which the silicon dimers are situated.