Materials Data on Mn3Fe2SiC by Materials Project

Abstract

Mn3Fe2SiC crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent Si and two C atoms. Both Mn–Si bond lengths are 2.58 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Mn–C bond lengths. In the second 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 2.59 Å. There are a spread of Mn–Si bond distances ranging from 2.52–2.70 Å. The Mn–C bond length is 2.00 Å. In the third Mn site, Mn is bonded in a 10-coordinate geometry to four Mn, two equivalent Fe, two equivalent Si, and two C atoms. Both Mn–Mn bond lengths are 2.53 Å. Both Mn–Fe bond lengths are 2.49 Å. Both Mn–Si bond lengths are 2.48 Å. There are one shorter (2.57 Å) and one longer (2.70 Å) Mn–C bond lengths. In the fourth Mn site, Mn is bonded in a distorted single-bond geometry to one Mn, three equivalent Si, and one C atom. There are a spread of Mn–Si bond distances ranging from 2.53–2.68 Å. The Mn–C bond length is 2.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted water-like geometry to one Mn, two equivalent Si, and two C atoms. There are one shorter (2.26 Å) and one longer (2.44 Å) Fe–Si bond lengths. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–C bond length. In the second Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Si and two C atoms. Both Fe–Si bond lengths are 2.33 Å. Both Fe–C bond lengths are 1.98 Å. Si is bonded to eight Mn and four Fe atoms to form a mixture of corner, edge, and face-sharing SiMn8Fe4 cuboctahedra. There are two inequivalent C sites. In the first C site, C is bonded in a 7-coordinate geometry to four Mn and four Fe atoms. In the second C site, C is bonded in a 7-coordinate geometry to four Mn and four Fe atoms.