The Predicted Structures of the New Pnictides HfMQ in Contrast to ZrMQ (M: Ti, V; Q: P, As).

Abstract

Structure Structure D 2000The Predicted Structures of the New Pnictides HfMQ in Contrast to ZrMQ (M: Ti, V; Q: P, As). -The new compounds HfTiP, HfTiAs, and HfVAs are synthesized by arc-melting of the elements in yields of 80-90%. The samples are characterized by single crystal XRD and LMTO band structure calculations and found to crystallize with the Co2Si-type structure in the space group Pnma with Z = 4. The structures of the hafnium arsenides contain distorted TiAs 4 and VAs 4 tetrahedra, while the structures of ZrTiAs and ZrVAs are comprised of TiAs 4 and VAs 4 square planes, respectively. On the other hand, HfTiP and ZrTiP are isostructural. -(DERAKHSHAN, S.; DASHJAV, E.; KLEINKE*, H.; Eur.