Materials Data on GdEr3Mn8 by Materials Project

Dataset · Sun Jan 13 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1676731· OSTI ID:1676731

Er3GdMn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to one Er, three equivalent Gd, and twelve Mn atoms. The Er–Er bond length is 2.96 Å. All Er–Gd bond lengths are 2.99 Å. There are a spread of Er–Mn bond distances ranging from 2.85–2.87 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. All Er–Er bond lengths are 3.00 Å. There are a spread of Er–Mn bond distances ranging from 2.84–2.87 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to three equivalent Er, one Gd, and twelve Mn atoms. The Er–Gd bond length is 2.96 Å. There are a spread of Er–Mn bond distances ranging from 2.84–2.87 Å. Gd is bonded in a 12-coordinate geometry to four Er and twelve Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.85–2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Er, three equivalent Gd, and six Mn atoms to form MnGd3Er3Mn6 cuboctahedra that share corners with twelve MnGd2Er4Mn6 cuboctahedra, edges with six equivalent MnGd3Er3Mn6 cuboctahedra, and faces with twenty MnEr6Mn6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.45 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Er and six Mn atoms to form MnEr6Mn6 cuboctahedra that share corners with twelve MnGd2Er4Mn6 cuboctahedra, edges with six equivalent MnEr6Mn6 cuboctahedra, and faces with twenty MnGd3Er3Mn6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.44 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Er, two equivalent Gd, and six Mn atoms to form MnGd2Er4Mn6 cuboctahedra that share corners with eighteen MnGd3Er3Mn6 cuboctahedra, edges with six MnGdEr5Mn6 cuboctahedra, and faces with eighteen MnGd3Er3Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Er, one Gd, and six Mn atoms to form MnGdEr5Mn6 cuboctahedra that share corners with eighteen MnGd3Er3Mn6 cuboctahedra, edges with six MnGdEr5Mn6 cuboctahedra, and faces with eighteen MnGd3Er3Mn6 cuboctahedra. There are two shorter (2.42 Å) and two longer (2.47 Å) Mn–Mn 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: 1676731
• Report Number(s): mp-1225348
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-Gd-Mn
GdEr3Mn8
crystal structure