Materials Data on DyThFe6 by Materials Project

Abstract

ThDyFe6 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 three equivalent Dy and twelve Fe atoms. All Th–Dy bond lengths are 3.23 Å. There are a spread of Th–Fe bond distances ranging from 2.97–3.11 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to one Dy and eighteen Fe atoms. The Th–Dy bond length is 3.51 Å. There are a spread of Th–Fe bond distances ranging from 2.97–3.29 Å. In the third Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.97–3.31 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.97–3.09 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Th and twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.96–3.12 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.97–3.09 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and six Fe atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twenty-one FeTh3Fe6 cuboctahedra, edges with twelve FeDyTh4Fe7 cuboctahedra, and faces with seven FeDy3Th3Fe6 cuboctahedra. There are three shorter (2.52 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.51 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to six Dy and six Fe atoms to form FeDy6Fe6 cuboctahedra that share corners with eighteen FeTh3Fe6 cuboctahedra, edges with six equivalent FeDy6Fe6 cuboctahedra, and faces with eighteen FeDy3Th2Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded to three equivalent Th, three equivalent Dy, and six Fe atoms to form FeDy3Th3Fe6 cuboctahedra that share corners with twelve FeDy2Th3Fe7 cuboctahedra, edges with six equivalent FeDy3Th3Fe6 cuboctahedra, and faces with twenty FeTh3Fe6 cuboctahedra. There are three shorter (2.56 Å) and three longer (2.59 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Th, three Dy, and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeDy3Th2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.58 Å. In the sixth Fe site, Fe is bonded to three Th, two equivalent Dy, and seven Fe atoms to form distorted FeDy2Th3Fe7 cuboctahedra that share corners with nineteen FeDy3Th3Fe6 cuboctahedra, edges with ten FeDy2Th3Fe7 cuboctahedra, and faces with fifteen FeDy3Th3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.58 Å. In the seventh Fe site, Fe is bonded to two equivalent Th, three Dy, and seven Fe atoms to form FeDy3Th2Fe7 cuboctahedra that share corners with nineteen FeDy6Fe6 cuboctahedra, edges with ten FeDy3Th2Fe7 cuboctahedra, and faces with fifteen FeDy6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.58 Å. In the eighth Fe site, Fe is bonded to four Th, one Dy, and seven Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeDyTh4Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.58 Å. In the ninth Fe site, Fe is bonded to three equivalent Th and six Fe atoms to form distorted FeTh3Fe6 cuboctahedra that share corners with twenty-one FeDy6Fe6 cuboctahedra, edges with twelve FeDy3Th2Fe7 cuboctahedra, and faces with seven FeDy3Th3Fe6 cuboctahedra. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms.