Materials Data on Th2Fe7 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1716246· OSTI ID:1716246

Th2Fe7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Th sites. In the first 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 2.96–3.36 Å. In the second 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 2.96–3.36 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 2.93–3.15 Å. In the fourth 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 2.96–3.36 Å. In the fifth 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 2.96–3.36 Å. In the sixth 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 2.96–3.36 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh4Fe8 cuboctahedra, edges with ten FeTh4Fe8 cuboctahedra, and faces with ten FeTh5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.56 Å. In the second Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.48 Å) and three longer (2.54 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.50 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are two shorter (2.53 Å) and four longer (2.56 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to five Th and seven Fe atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with seventeen FeTh4Fe8 cuboctahedra, edges with eight FeTh4Fe8 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to four Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh5Fe7 cuboctahedra, edges with ten FeTh4Fe8 cuboctahedra, and faces with ten FeTh4Fe8 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths.

• 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: 1716246
• Report Number(s): mp-1189139
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Th
Th2Fe7
crystal structure