Materials Data on SmMn5Co7 by Materials Project

Abstract

SmMn5Co7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to ten Mn and ten Co atoms. There are a spread of Sm–Mn bond distances ranging from 3.00–3.19 Å. There are a spread of Sm–Co bond distances ranging from 2.96–3.03 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent Sm, three Mn, and seven Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.27–2.41 Å. There are a spread of Mn–Co bond distances ranging from 2.38–2.56 Å. In the second Mn site, Mn is bonded to two equivalent Sm, four equivalent Mn, and six Co atoms to form distorted edge-sharing MnSm2Mn4Co6 cuboctahedra. There are four shorter (2.55 Å) and two longer (2.71 Å) Mn–Co bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to one Sm, four equivalent Mn, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.85 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to one Sm, six Mn, and seven Co atoms. There are two shorter (2.55 Å) and four longer (2.83 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 10-coordinate geometry to one Sm, five Mn, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.59 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, four equivalent Mn, and six Co atoms. Both Co–Co bond lengths are 2.71 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Sm, five Mn, and five Co atoms.