Bond Valences

Volume 158 of the series Structure and Bonding pp 59-90


Using Bond Valences to Model the Structures of Ternary and Quaternary Oxides

  • Michael W. LufasoAffiliated withDepartment of Chemistry, University of North Florida Email author 
  • , Patrick M. WoodwardAffiliated withDepartment of Chemistry, The Ohio State University

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The bond valence method is implemented in the modeling of crystal structures with the software program SPuDS. The approach is investigated for the perovskite, pyrochlore, spinel, and garnet structure types. Crystal structures of selected compositions were calculated and compared to experimental structures that were determined using X-ray or neutron diffraction. Bond valence sums (BVSs) of the ions and the global instability indices (G) are investigated to provide insight into the structures of these four structural classes of materials. The predictive ability is examined in the context of understanding the structures of existing compounds. The accuracy and possible uses of the crystal structures obtained from modeling using bond valences are explored.


Bond valence Garnet Perovskite Pyrochlore Spinel SPuDS Structure modeling Structure prediction