Synthesis, crystal and electronic structures of the novel Nd12.4Mg0.6Mo13O36 compound containing Mo13 clusters

Abstract

Abstract The synthesis, crystal and electronic structures of the novel neodymium reduced molybdenum oxide Nd12.4Mg0.6Mo13O36 are presented. This compound crystallizes in the trigonal space group R3m: a = 11.3103(1) A, c = 21.7465(3) A, V = 2409.17(4) A3, Z = 3. Refinements yield R(F2) = 0.0311 and wR(F2) = 0.0782 for 3184 unique reflections. The structure is built up from alternating slabs made up of molybdenum forming Mo13 clusters, neodymium and oxygen atoms, and slabs only containing neodymium and oxygen atoms. Theoretical calculations were carried out to understand the electronic structure of this compound. Although some Mo–Mo antibonding levels of the molecular orbital diagram of the Mo13 cluster are occupied, the high connectivity of architecture prevents some distortions of the cluster. To cite this article: N. Barrier et al., C. R. Chimie 8 (2005).