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

Table I

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 Beq. = 4/3(a2β11 + b2β22 + c2β33).

Table IVa

Structure data for homologous compounds.

Table IVb

Table IVc

Table Va

Table Vb

Table VI

a Obtained by structure analysis.

Table VII

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.