Structural, electronic and magnetic properties of FCC Ba 2 CoBO 6 [B = Mo, W, Re, Os]: LSDA+ U +SOC comparative investigation

Structural Chemistry and Magnetic Properties of the Hexagonal Double Perovskite Ba2CoOsO6

“…The use of a combined neutron/X-ray data set in the structural refinement provides an accurate structural model. The refined Co–O bond distances in the fully occupied sites (2.088(7) and 2.078(8) Å) are comparable with those seen in compositionally related perovskites containing Co­(II), Ba 2 CoWO 6 , and Ba 2 CoTeO 6 (2.129(1) and 2.165(6) Å, respectively) , and with the value calculated for Ba 2 CoOsO 6 (2.0985 Å) suggesting that the Co is divalent. In Ba 2 CoSbO 6 that contains trivalent Co, the Co–O bond distance is shorter 2.007(4) Å.…”