Materials Data on Ce2Ti2Fe22H by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1679446· OSTI ID:1679446

Ce2Ti2Fe22H is beta Uranium-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent H atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 3.05–3.29 Å. Both Ce–H bond lengths are 2.37 Å. In the second Ce site, Ce is bonded in a 11-coordinate geometry to one Ti and nineteen Fe atoms. The Ce–Ti bond length is 3.19 Å. There are a spread of Ce–Fe bond distances ranging from 2.95–3.29 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.89 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 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.76 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 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 2.42–2.63 Å. The Fe–H bond length is 1.91 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.63 Å. 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 2.46–2.64 Å. The Fe–H bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a single-bond geometry to six Fe and one H atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.62 Å. The Fe–H bond length is 1.93 Å. In the eighth Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form distorted FeCe2Fe10 cuboctahedra that share corners with eight FeCe2TiFe9 cuboctahedra, edges with six FeCe2Fe10 cuboctahedra, and faces with eight FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.60 Å. In the ninth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with five FeCe2Fe10 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the tenth Fe site, Fe is bonded to two Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, a cornercorner with one HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with eight FeCe2Fe10 cuboctahedra, and a faceface with one HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–Fe bond distances ranging from 2.37–2.61 Å. In the eleventh Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form distorted FeCe2TiFe9 cuboctahedra that share corners with eleven FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, edges with four FeCe2TiFe9 cuboctahedra, faces with six FeCe2TiFe9 cuboctahedra, and faces with two equivalent HCe2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ce, one Ti, and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeCe2TiFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.60 Å. In the thirteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, two equivalent Ti, and eleven Fe atoms. There are one shorter (2.44 Å) and two longer (2.93 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, 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 Ce, two equivalent Ti, and eleven Fe atoms. Both Fe–Fe bond lengths are 2.94 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 Ce, one Ti, and eleven Fe atoms. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with eight FeCe2TiFe9 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, and faces with eight FeCe2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 3°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1679446
• Report Number(s): mp-1227780
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ce-Fe-H-Ti
Ce2Ti2Fe22H
crystal structure