Materials Data on Tb2Ti2Fe22H by Materials Project

Abstract

Tb2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 3.03–3.28 Å. Both Tb–H bond lengths are 2.38 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Tb–Ti bond length is 3.16 Å. There are a spread of Tb–Fe bond distances ranging from 2.97–3.27 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Tb and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.37–2.91 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.69 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.64 Å. The Fe–H bond length is 1.90 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, two equivalent Ti, and eight Fe atoms. There are four shorter (2.45 Å) and two longer (2.64 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two equivalent Ti, six Fe, and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. The Fe–H bond length is 1.92 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are four shorter (2.44 Å) and two longer (2.61 Å) Fe–Fe bond lengths. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Tb and ten Fe atoms to form distorted FeTb2Fe10 cuboctahedra that share corners with eight FeTb2TiFe9 cuboctahedra, edges with six FeTb2Fe10 cuboctahedra, and faces with eight FeTb2TiFe9 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.62 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with five FeTb2Fe10 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.62 Å. In the tenth Fe site, Fe is bonded to two Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, a cornercorner with one HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with eight FeTb2Fe10 cuboctahedra, and a faceface with one HTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeTb2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.62 Å. In the twelfth Fe site, Fe is bonded to two equivalent Tb, one Ti, and nine Fe atoms to form distorted FeTb2TiFe9 cuboctahedra that share corners with eleven FeTb2Fe10 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, edges with four FeTb2TiFe9 cuboctahedra, faces with six FeTb2TiFe9 cuboctahedra, and faces with two equivalent HTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.38–2.61 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.43 Å) and two longer (2.94 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 Å. In the sixteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Tb, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.95 Å. In the seventeenth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and nine Fe atoms. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, one Ti, and eleven Fe atoms. H is bonded to two equivalent Tb and four Fe atoms to form HTb2Fe4 octahedra that share corners with eight FeTb2TiFe9 cuboctahedra, corners with two equivalent HTb2Fe4 octahedra, and faces with eight FeTb2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.