Materials Data on Mg6CuC by Materials Project

Abstract

Mg6CuC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6CuC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.63 Å. In the third Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.57 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu and two equivalent C atoms. Both Mg–Cu bond lengths are 2.69 Å. Both Mg–C bond lengths are 2.36 Å. Cu is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.