Materials Data on Mg6CuB by Materials Project

Abstract

Mg6CuB crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6CuB sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.57 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.39 Å. In the third Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu and one B atom. Both Mg–Cu bond lengths are 2.63 Å. The Mg–B bond length is 2.67 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.64 Å. Cu is bonded in a 6-coordinate geometry to six Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.