Structure refinement of the composite crystal Sc2B1.1C3.2 in a five-dimensional formalism

Abstract

The crystal structure of a new layered compound Sc2B1.1C3.2 has been refined based on a five-dimensional formalism using single crystal X-ray diffraction data. RF was 0.043 for 1398 reflections with I>4σ(I) using 41 structural parameters on a commensurate composite crystal model. The generator set of symmetry operations of the trigonal superspace group employed are x, y, z, u, v; -y, x-y, z, -v, u-v; y, x, -z, v, u; -x, -y, -z, -u, -v. The unit cell and other crystal data are a=b= 3.387(1), c=6.703(2)å, σ1=(9/7 0 0), σ2=(0 9/7 0), Z=1, Dx=3.501 Mg/mm3.