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 Y_0.62Al_0.71B₁₄.

Table II

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 B_eq. = 4/3(a²ÃŽÂ²₁₁ + b²ÃŽÂ²₂₂ + c²ÃŽÂ²₃₃).

Table IVa

Structure data for homologous compounds.

• The sum of those values was fixed at 1.0.

Table IVb

Table IVc

Table Va

• The sum of those values was fixed at 1.0.

Table Vb

Table VI

^a Obtained by structure analysis.

Table VII

Table VIII

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

Table IX

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

Table X

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

References