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Crystal structure of boron rich metal borides (data page)

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This page contains crystal structure data used in the article crystal structure of boron-rich metal borides.

Contents

Table I

  • Chemical composition can be calculated as Y0.62Al0.71B14.
  • Table III

    a The number n in the atom designation Bn,n refers to the B12-nth icosahedron to which the Bn,n belongs. Si6.n and B6.n belong to the B12Si3 unit.

    b,c,d The Si and B sites are in the same interstice, which is assumed to be fully occupied by both Si and B atoms with occupancies of Occ.(Si) and Occ.(B), respectively, where Occ.(Si)+Occ.(B) = 1. Position of the boron atom was adjusted independently by fixing the thermal parameters at the same value as for the Si atom in the same interstice.

    e The temperature factor is fixed at this value.

    f Equivalent isotropic temperature factor. It was calculated from the relation Beq. = 4/3(a2β11 + b2β22 + c2β33).

    Table IVa

    Structure data for homologous compounds.

  • The sum of those values was fixed at 1.0.
  • Table Va

  • The sum of those values was fixed at 1.0.
  • Table VI

    a Obtained by structure analysis.

    Table VIII

    a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.

    Table IX

    a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.

    Table X

    a Anisotropic thermal factors are applied to Sc sites, and Ueq (one-third of the trace of the orthogonalized Uij tensor) is listed in these columns.

    References

    Crystal structure of boron-rich metal borides (data page) Wikipedia


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