Materials Data on MgB3 by Materials Project
MgB3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to one Mg and twelve B atoms. The Mg–Mg bond length is 2.85 Å. There are eight shorter (2.83 Å) and four longer (2.96 Å) Mg–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Mg and five B atoms. There are a spread of B–B bond distances ranging from 1.64–1.75 Å. In the second B site, B is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent B atoms.
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