Materials Data on Mg6CuC by Materials Project

Abstract

Mg6CuC crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Mg6CuC sheets oriented in the (0, 1, 0) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.47 Å. In the second Mg site, Mg is bonded in a water-like geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.26 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Cu and one C atom. Both Mg–Cu bond lengths are 2.59 Å. The Mg–C bond length is 2.66 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 2.61 Å. Cu is bonded in a 6-coordinate geometry to six Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.