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DOE OSTI2020

Materials Data on ErMn2 by Materials Project

ErMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Mn atoms. All Er–Er bond lengths are 3.11 Å. All Er–Mn bond lengths are 2.98 Å. Mn is bonded to six equivalent Er and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.54 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ErMn2(Fe2Sn3)2 by Materials Project

ErMn2(Fe2Sn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to six Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. There are four shorter (3.51 Å) and two longer (3.52 Å) Er–Fe bond lengths. There are a spread of Er–Sn bond distances ranging from 3.03–3.14 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Fe and six Sn atoms. Both Mn–Fe bond lengths are 2.71 Å. There are a spread of Mn–Sn bond distances ranging from 2.72–2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mn and six Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, four equivalent Mn, two equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Mn and four Fe atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Mn, and four Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ErMn2 by Materials Project

ErMn2 is Hexagonal Laves structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Er–Er bond distances ranging from 3.06–3.19 Å. There are a spread of Er–Mn bond distances ranging from 2.90–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are one shorter (3.14 Å) and two longer (3.16 Å) Er–Er bond lengths. There are a spread of Er–Mn bond distances ranging from 2.90–3.08 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.64 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are four shorter (2.48 Å) and two longer (2.66 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to six Er and six Mn atoms to form a mixture of face, edge, and corner-sharing MnEr6Mn6 cuboctahedra. There are one shorter (2.58 Å) and one longer (2.69 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗