Materials Data on Mn4Fe2Sb3 by Materials Project

Abstract

Mn4Fe2Sb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded to four Mn, four equivalent Fe, and four Sb atoms to form distorted MnMn4Fe4Sb4 cuboctahedra that share corners with four equivalent MnMn4Fe4Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.66 Å) and two longer (2.67 Å) Mn–Mn bond lengths. All Mn–Fe bond lengths are 2.81 Å. All Mn–Sb bond lengths are 2.69 Å. In the second Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Fe and five Sb atoms. All Mn–Fe bond lengths are 2.56 Å. There are four shorter (2.81 Å) and one longer (2.82 Å) Mn–Sb bond lengths. In the third Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five equivalent Sb atoms. Both Mn–Fe bond lengths are 2.67 Å. There are one shorter (2.73 Å) and four longer (2.81 Å) Mn–Sb bond lengths. In the fourth Mn site, Mn is bonded in a 9-coordinate geometry to two equivalent Mn, two equivalent Fe, and five Sb atoms. Both Mn–Fe bond lengths are 2.66 Å. There are one shorter (2.77 Å) and four longer (2.81 Å) Mn–Sb bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.61 Å. In the second Fe site, Fe is bonded to eight Mn and four Sb atoms to form FeMn8Sb4 cuboctahedra that share corners with four equivalent FeMn8Sb4 cuboctahedra, faces with four equivalent MnMn4Fe4Sb4 cuboctahedra, and faces with four equivalent FeMn8Sb4 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Fe–Sb bond lengths. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to seven Mn and two equivalent Fe atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to five Mn and four equivalent Fe atoms.