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Bond Valences pp 59–90Cite as

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

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Part of the book series: Structure and Bonding ((STRUCTURE,volume 158))

Abstract

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.

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Abbreviations

BVS:

Bond valence sum

SPuDS:

Structure Prediction Diagnostic Software

v.u.:

Valence units

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Authors and Affiliations

  1. Department of Chemistry, University of North Florida, 1 UNF Drive, Jacksonville, FL, 32224, USA

    Michael W. Lufaso

  2. Department of Chemistry, The Ohio State University, 100 West 18th Avenue, Columbus, OH, 43210-1185, USA

    Patrick M. Woodward

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  1. Michael W. Lufaso
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  2. Patrick M. Woodward
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Correspondence to Michael W. Lufaso .

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  1. McMaster University Brockhouse Institute for Materials Resea, Hamilton, Ontario, Canada

    I. David Brown

  2. Department of Chemistry, Northwestern University, Evanston, Illinois, USA

    Kenneth R. Poeppelmeier

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Lufaso, M.W., Woodward, P.M. (2013). Using Bond Valences to Model the Structures of Ternary and Quaternary Oxides. In: Brown, I., Poeppelmeier, K. (eds) Bond Valences. Structure and Bonding, vol 158. Springer, Berlin, Heidelberg. https://doi.org/10.1007/430_2012_90

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