Crystal structure of boron rich metal borides (data page)

Table I

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(a²β₁₁ + b²β₂₂ + c²β₃₃).

Table IVa

Structure data for homologous compounds.

Table Va

Table VI

^a Obtained by structure analysis.

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.