Materials Data on RbMg6B by Materials Project

Abstract

RbMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six Mg atoms. There are four shorter (3.49 Å) and two longer (3.50 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.37 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. B is bonded in a distorted hexagonal planar geometry to six Mg atoms.