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DOE OSTI2020

Materials Data on Y2Er4Fe23 by Materials Project

Er4Y2Fe23 crystallizes in the orthorhombic Imm2 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 2.89–3.04 Å. In the second 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 2.89–3.04 Å. Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.91–3.05 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Er, two equivalent Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.60 Å. In the third Fe site, Fe is bonded in a distorted q6 geometry to three Er and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fourth Fe site, Fe is bonded in a distorted q6 geometry to two Er, one Y, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded in a body-centered cubic geometry to eight Fe atoms. There are two shorter (2.52 Å) and six longer (2.53 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to one Er, two equivalent Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.94 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to three Er and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.92 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to two Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.93 Å. In the ninth Fe site, Fe is bonded to three Er, one Y, and eight Fe atoms to form FeYEr3Fe8 cuboctahedra that share corners with four equivalent FeYEr3Fe8 cuboctahedra and faces with eight FeY2Er2Fe8 cuboctahedra. In the tenth Fe site, Fe is bonded to two equivalent Er, two equivalent Y, and eight Fe atoms to form FeY2Er2Fe8 cuboctahedra that share corners with four equivalent FeY2Er2Fe8 cuboctahedra and faces with eight equivalent FeYEr3Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YEr3Fe34 by Materials Project

Er3YFe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first 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 2.94–3.19 Å. In the second 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 2.96–3.26 Å. In the third 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 2.96–3.27 Å. Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.94–3.20 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.78 Å. In the second 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 2.37–2.78 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Er, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.59 Å. In the fourth Fe site, Fe is bonded to two Er, one Y, and nine Fe atoms to form distorted FeYEr2Fe9 cuboctahedra that share corners with fifteen FeYEr2Fe9 cuboctahedra, edges with eight FeEr3Fe9 cuboctahedra, and faces with ten FeYEr2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeEr3Fe9 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Er, one Y, and ten Fe atoms to form a mixture of corner, edge, and face-sharing FeYErFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Er and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗