Materials Data on Dy4Fe28BC by Materials Project

Abstract

Dy4Fe28BC crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.20 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.04–3.36 Å. The Dy–B bond length is 2.85 Å. In the fourth Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.00–3.36 Å. The Dy–C bond length is 2.84 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.75 Å. In the second Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Dy, four Fe, and two equivalent C atoms. Both Fe–Fe bond lengths are 2.78 Å. Both Fe–C bond lengths are 2.02 Å. In the fourth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.75 Å. Both Fe–B bond lengths are 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the sixth Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.06 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to two Dy, seven Fe, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–C bond length is 2.00 Å. In the eleventh Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. In the twelfth Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of distorted corner and face-sharing FeDy4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.