Materials Data on Mg6CoB by Materials Project

Abstract

Mg6CoB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to two equivalent Co and one B atom. There are one shorter (2.91 Å) and one longer (3.00 Å) Mg–Co bond lengths. The Mg–B bond length is 2.68 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Co and two equivalent B atoms. Both Mg–Co bond lengths are 2.83 Å. Both Mg–B bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.77 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.64 Å. Co is bonded in a 10-coordinate geometry to ten Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.