A new chromium(II) sulfide, Lu2CrS4, with a novel structure was prepared by a solid-state reaction. The powder X-ray diffraction pattern could be indexed as a tetragonal system, with a = 7.46373(2) Å, c = 22.6338(2) Å, and space group I4̅2d (No. 122). Rietveld analysis of the pattern provided the crystal structure consisting of CrS6 and LuS6 octahedra sharing edges and apexes and revealed a rock salt superstructure with new cation (vacancy) arrangements. The electrical resistivity indicates semiconducting behavior. The magnetic susceptibility and specific heat measurements showed that the Cr ions are in the high-spin d(4) configuration and that their magnetic moments ordered antiferromagnetically at 55 K. The basic antiferromagnetic structure was determined using powder neutron diffraction data at 10 K. The band structure calculations demonstrate that the densities of states of Cr 3d electrons split into two spin-up eg bands because of Jahn-Teller distortion.

Crystallographic, Electronic, and Magnetic Properties of Rock Salt Superstructure Sulfide Lu 2CrS4 with Jahn-Teller Distortion. -Lu2CrS4 is prepared by solid state reaction of stoichiometric proportions of CrS and Lu 2S3 (C-coated evacuated silica tube, 1300 C, 24 h). The new compound crystallizes in the tetragonal space group I42d (powder XRD) and consists of CrS 6 and LuS6 octahedra sharing edges and apices to create a rock salt superstructure with a new cation (vacancy) arrangement. The electrical resistivity of 7 x 10 7 m at 25 C increases with decreasing temperature to 2 x 10 8 m at 260 K which indicates semiconducting behavior. Magnetic susceptibility and specific heat measurements show that the Cr ions are in the high-spin d 4 configuration and that their magnetic moments order antiferromagnetically at 55 K. The basic antiferromagnetic structure is determined by powder neutron diffraction at 10 K. Band structure calculations demonstrate that the DOS of Cr 3d electrons split into two spin-up e g bands due to Jahn-Teller distortion. -(TEZUKA*, K.; WAKESHIMA, M.; NOZAWA, M.; OSHIKANE, K.; OHOYAMA, K.; SHAN, Y. J.; IMOTO, H.; HINATSU, Y.; Inorg. Chem. 54 (2015) 20, 9802-9809, http://dx.doi.org/10.1021/acs.inorgchem.5b01511 ; Grad. Sch. Eng., Utsunomiya Univ., Utsunomiya 321, Japan; Eng.) -J. Schramke 51-018