Materials Data on SmB4 by Materials Project
SmB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sm is bonded in a 4-coordinate geometry to eighteen B atoms. There are a spread of Sm–B bond distances ranging from 2.76–3.10 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Sm and five B atoms. There is one shorter (1.74 Å) and two longer (1.82 Å) B–B bond length. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Sm and three B atoms. The B–B bond length is 1.78 Å.
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