Materials Data on Mg6MnC by Materials Project

Abstract

Mg6MnC crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.17 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form a mixture of distorted face and corner-sharing MgMg10Mn2 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.80 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–2.95 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. Both Mg–Mg bond lengths are 2.95 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. Mn is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to eight Mg atoms.