Materials Data on Mg6BC by Materials Project

Mg6BC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6BC 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 bent 120 degrees geometry to one B and one C atom. The Mg–B bond length is 2.48 Å. The Mg–C bond length is 2.21 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.83 Å. In the third Mg site, Mg is bonded in a water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.46 Å. In the fourth Mg site, Mg is bonded in a bent 120 degrees geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.15 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. C is bonded in a 4-coordinate geometry to four Mg atoms.