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Materials Data on Er2Fe17 by Materials Project

Er2Fe17 crystallizes in the hexagonal P6_3/mmc 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 eighteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.98–3.28 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.90–3.20 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Er and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.79 Å. In the second Fe site, Fe is bonded to two equivalent Er and ten Fe atoms to form FeEr2Fe10 cuboctahedra that share corners with fourteen FeEr2Fe10 cuboctahedra, edges with six equivalent FeEr3Fe9 cuboctahedra, and faces with ten FeEr2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.58 Å. In the fourth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeEr3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗

Materials Data on Er6Fe23 by Materials Project

Er6Fe23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.88–3.03 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to three equivalent Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.90 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to three equivalent Er and nine Fe atoms. There are three shorter (2.45 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded to four equivalent Er and eight Fe atoms to form a mixture of face and corner-sharing FeEr4Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on ErFe2 by Materials Project

ErFe2 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 twelve equivalent Fe atoms. All Er–Fe bond lengths are 2.99 Å. Fe is bonded to six equivalent Er and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeEr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗

Materials Data on ErFe3 by Materials Project

ErFe3 crystallizes in the trigonal R-3m 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 twelve Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.92–3.02 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.21 Å) Er–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Er and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeEr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.53 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Er and six equivalent Fe atoms to form FeEr6Fe6 cuboctahedra that share corners with twelve equivalent FeEr5Fe7 cuboctahedra, edges with six equivalent FeEr6Fe6 cuboctahedra, and faces with eighteen equivalent FeEr5Fe7 cuboctahedra.

36 MATERIALS SCIENCE↗