Materials Data on YMnFe by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688253· OSTI ID:1688253

YFeMn crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, six equivalent Mn, and six equivalent Fe atoms. There are two shorter (3.15 Å) and two longer (3.16 Å) Y–Y bond lengths. There are four shorter (3.00 Å) and two longer (3.04 Å) Y–Mn bond lengths. There are two shorter (3.00 Å) and four longer (3.04 Å) Y–Fe bond lengths. Mn is bonded to six equivalent Y, two equivalent Mn, and four equivalent Fe atoms to form MnY6Mn2Fe4 cuboctahedra that share corners with eight equivalent FeY6Mn4Fe2 cuboctahedra, corners with ten equivalent MnY6Mn2Fe4 cuboctahedra, edges with six equivalent MnY6Mn2Fe4 cuboctahedra, faces with six equivalent MnY6Mn2Fe4 cuboctahedra, and faces with twelve equivalent FeY6Mn4Fe2 cuboctahedra. Both Mn–Mn bond lengths are 2.61 Å. All Mn–Fe bond lengths are 2.58 Å. Fe is bonded to six equivalent Y, four equivalent Mn, and two equivalent Fe atoms to form FeY6Mn4Fe2 cuboctahedra that share corners with eight equivalent MnY6Mn2Fe4 cuboctahedra, corners with ten equivalent FeY6Mn4Fe2 cuboctahedra, edges with six equivalent FeY6Mn4Fe2 cuboctahedra, faces with six equivalent FeY6Mn4Fe2 cuboctahedra, and faces with twelve equivalent MnY6Mn2Fe4 cuboctahedra. Both Fe–Fe bond lengths are 2.55 Å.

• 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: 1688253
• Report Number(s): mp-1215943
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Mn-Y
YMnFe
crystal structure