Materials Data on YThFe6 by Materials Project

Abstract

ThYFe6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.15 Å. In the second Th site, Th is bonded in a 12-coordinate geometry to four Y and twelve Fe atoms. There are three shorter (3.22 Å) and one longer (3.47 Å) Th–Y bond lengths. There are a spread of Th–Fe bond distances ranging from 2.96–3.13 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.14 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Th and twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.13 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to one Th and eighteen Fe atoms. There are six shorter (2.96 Å) and twelve longer (3.25 Å) Y–Fe bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.96–3.27 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. There are three shorter (2.47 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Fe atoms. There are three shorter (2.48 Å) and three longer (2.49 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to six Th and six Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve FeY2Th3Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen FeY2Th3Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the sixth Fe site, Fe is bonded to three equivalent Th, three equivalent Y, and six Fe atoms to form FeY3Th3Fe6 cuboctahedra that share corners with twelve FeY3Th2Fe7 cuboctahedra, edges with six equivalent FeY3Th3Fe6 cuboctahedra, and faces with eighteen FeY3Th2Fe7 cuboctahedra. There are three shorter (2.56 Å) and three longer (2.60 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to three Th, two equivalent Y, and seven Fe atoms to form FeY2Th3Fe7 cuboctahedra that share corners with seventeen FeTh6Fe6 cuboctahedra, edges with eight FeY2Th3Fe7 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to two equivalent Th, three Y, and seven Fe atoms to form FeY3Th2Fe7 cuboctahedra that share corners with seventeen FeY3Th3Fe6 cuboctahedra, edges with eight FeY3Th2Fe7 cuboctahedra, and faces with fourteen FeY3Th3Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to three Th, two equivalent Y, and seven Fe atoms to form FeY2Th3Fe7 cuboctahedra that share corners with seventeen FeTh6Fe6 cuboctahedra, edges with eight FeY2Th3Fe7 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.58 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to one Th, four Y, and seven Fe atoms to form FeY4ThFe7 cuboctahedra that share corners with seventeen FeY3Th3Fe6 cuboctahedra, edges with eight FeY2Th3Fe7 cuboctahedra, and faces with fourteen FeY3Th3Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.56 Å) Fe–Fe bond lengths.