Materials Data on FeB4 by Materials Project
FeB4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe is bonded to twelve B atoms to form a mixture of edge and face-sharing FeB12 cuboctahedra. There are a spread of Fe–B bond distances ranging from 2.00–2.25 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to three equivalent Fe and four equivalent B atoms. There are a spread of B–B bond distances ranging from 1.71–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to three equivalent Fe and five B atoms. The B–B bond length is 1.97 Å.
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