Materials Data on Y4Fe28BC by Materials Project

Abstract

Y4Fe28BC crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.20 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.97–3.22 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.85 Å. In the fourth Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.01–3.36 Å. The Y–C bond length is 2.84 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twelve FeY4Fe8 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.53 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to four Y and eight Fe atoms to form distorted FeY4Fe8 cuboctahedra that share corners with twenty FeY4Fe8 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.50 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.73 Å. The Fe–B bond length is 2.05 Å. In the fourth Fe site, Fe is bonded in a single-bond geometry to two Y, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.74 Å. The Fe–C bond length is 1.99 Å. In the fifth Fe site, Fe is bonded in a water-like geometry to two equivalent Y, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.77 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.03 Å. In the sixth Fe site, Fe is bonded in a distorted water-like geometry to two equivalent Y, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the seventh Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with ten FeY4Fe8 cuboctahedra, an edgeedge with one FeY3Fe9 cuboctahedra, and faces with eight FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.75 Å. In the eighth Fe site, Fe is bonded to three Y and nine Fe atoms to form distorted FeY3Fe9 cuboctahedra that share corners with twelve FeY4Fe8 cuboctahedra, edges with three FeY3Fe9 cuboctahedra, and faces with eight FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the ninth Fe site, Fe is bonded in a distorted q6 geometry to two Y and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.52–2.63 Å. In the tenth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with eight FeY4Fe8 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with nine FeY4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.63 Å. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms. C is bonded in a 6-coordinate geometry to one Y and six Fe atoms.