A method, based upon `bond-strength' calculations, for finding probable lithium sites in crystal structures

Waltersson, Kjell

doi:10.1107/s0567739478001862

Cited by 36 publications

(16 citation statements)

References 8 publications

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“…20 proposed crystal structure or to localize light elements ͑H, Li͒ from x-ray-diffraction data. [21][22][23] Since many stable compounds are almost densely packed, sites with the matching valence often form well defined minima in these bond valence maps.…”

Section: Introductionmentioning

confidence: 99%

Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method

Adams¹,

Swenson

2000

Phys. Rev. B

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The bond valence technique has been applied on reverse Monte Carlo produced structural models of Agbased superionic glasses and crystals. The results for the ͑AgI͒ 0.75 -͑Ag 2 MoO 4 ͒ 0.25 and ͑AgI͒ 0.6 -͑Ag 2 O-2B 2 O 3 ͒ 0.4 glasses show the importance of including Ag sites with a high oxide coordination for the long-range mobility. The majority of the Ag ϩ ions belonging to the long-range conduction pathways is coordinated to both O and I Ϫ , and the pathways including only iodide coordinated sites are restricted to very local regions of a few Å. The most important finding of the present study is that the ionic conductivity as well as its activation energy can be determined directly from the ''pathway volume'' ͑i.e., the volume fraction of the percolating pathway cluster͒ of the structural models. The conductivity pathway volume relation is found to hold for glassy and crystalline conductors ͑including their temperature dependencies͒, whose conductivities differ by more than 11 orders of magnitude.

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Section: Introductionmentioning

confidence: 99%

Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method

Adams¹,

Swenson

2000

Phys. Rev. B

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“…Within these structural models, diffusion pathways of both Ag and Na were computed using the bond-valence method [17][18][19]. The total valence V of a cation M, coordinating to anions X, may be expressed as…”

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confidence: 99%

Mixed Mobile Ion Effect and Cooperative Motions in Silver-Sodium Phosphate Glasses

et al. 2008

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The conduction pathways and the extraordinary weak mixed mobile ion effect (MMIE) in AgxNa1-xPO3 glasses have been investigated by bond-valence analysis of reverse Monte Carlo produced structural models. We find that the MMIE is suppressed in this system due to a common cooperative hopping process, where both Ag and Na participate. This finding is in strong contrast to glass systems exhibiting a pronounced MMIE, where the two types of mobile ions have distinctly different conduction pathways and the M ions tend to block the pathways for the N ions and vice versa.

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“…A special valence technique was developed by Waltersson (1978) in order to locate the Li atoms in lithium tungstates. He calculated the valence sum that a Li atom would have if placed at any arbitrary point in the crystal.…”

Section: A Useful Technique -The Valence-sum Mapmentioning

confidence: 99%

Chemical and steric constraints in inorganic solids

Brown¹

1992

Acta Crystallogr Sect B

707

396

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The structures observed for many inorganic solids are the result of a compromise between the conflicting requirements of chemical bonding and threedimensional geometry. The ideal chemical structure and bond geometry can be predicted using the bondvalence model which is developed in some detail. The constraints imposed on this geometry when the ideal structure is mapped into three-dimensional space require, in many cases, that ideal bond lengths be strained. Particularly in compounds containing bonds of intermediate strength (e.g. the oxides and halides of di-and trivalent cations), the relaxation of this strain can result in non-stoichiometry, stabilization of unusual oxidation states, distortion of bonding environments and lowering of symmetry. The resulting rich crystal chemistry is often associated with important physical properties such as ferroelectricity and superconductivity. Examples are given which show that these properties can, at least in some cases, be derived directly from the chemical formula by considering the problems of generating a structure that conforms to both the chemical and the spatial constraints.

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A method, based upon `bond-strength' calculations, for finding probable lithium sites in crystal structures

Cited by 36 publications

References 8 publications

Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method

Migration pathways in Ag-based superionic glasses and crystals investigated by the bond valence method

Mixed Mobile Ion Effect and Cooperative Motions in Silver-Sodium Phosphate Glasses

Chemical and steric constraints in inorganic solids

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