Materials Data on Mn5SiC by Materials Project

Abstract

Mn5SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are six inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. The Mn–Mn bond length is 2.65 Å. There are a spread of Mn–Si bond distances ranging from 2.54–2.65 Å. The Mn–C bond length is 2.00 Å. In the second Mn site, Mn is bonded in a 3-coordinate geometry to six Mn, two equivalent Si, and two C atoms. There are two shorter (2.50 Å) and two longer (2.57 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.50 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded in a distorted bent 150 degrees geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.61 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.37 Å. There are one shorter (1.99 Å) and one longer (2.01 Å) Mn–C bond lengths. In the fifth Mn site, Mn is bonded in a 2-coordinate geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.28 Å) and one longer (2.45 Å) Mn–Si bond lengths. Both Mn–C bond lengths are 2.02 Å. In the sixth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. There are one shorter (2.57 Å) and two longer (2.63 Å) Mn–Si bond lengths. The Mn–C bond length is 2.00 Å. Si is bonded to twelve Mn atoms to form a mixture of corner, edge, and face-sharing SiMn12 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to eight Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.