Materials Data on Mn4SiMoC by Materials Project
CMn4MoSi crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mo is bonded in a 1-coordinate geometry to one Mn, three equivalent Si, and one C atom. The Mo–Mn bond length is 2.66 Å. There are a spread of Mo–Si bond distances ranging from 2.65–2.73 Å. The Mo–C bond length is 2.13 Å. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. There are one shorter (2.33 Å) and one longer (2.47 Å) Mn–Si bond lengths. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–C bond lengths. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. There are one shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–C bond lengths. In the third Mn site, Mn is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Si, and two C atoms. Both Mn–Si bond lengths are 2.54 Å. There are one shorter (2.56 Å) and one longer (2.71 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.59 Å. There are one shorter (2.25 Å) and one longer (2.33 Å) Mn–C bond lengths. In the fifth Mn site, Mn is bonded in a distorted single-bond geometry to three equivalent Si and one C atom. There are a spread of Mn–Si bond distances ranging from 2.63–2.71 Å. The Mn–C bond length is 2.05 Å. Si is bonded to three equivalent Mo and nine Mn atoms to form a mixture of distorted face, edge, and corner-sharing SiMn9Mo3 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to two equivalent Mo and six Mn atoms. In the second C site, C is bonded in a 7-coordinate geometry to eight Mn atoms.