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

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

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.