Materials Data on MgB4 by Materials Project

Abstract

MgB4 is Magnesium tetraboride structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded in a 1-coordinate geometry to eleven B atoms. There are a spread of Mg–B bond distances ranging from 2.37–2.77 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Mg and six B atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the second B site, B is bonded in a 7-coordinate geometry to three equivalent Mg and four B atoms. Both B–B bond lengths are 1.71 Å. In the third B site, B is bonded in a 8-coordinate geometry to three equivalent Mg and five B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length.