Materials Data on GdTm(FeNi4)2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723433· OSTI ID:1723433

TmGd(FeNi4)2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Tm is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Tm–Fe bond lengths. There are a spread of Tm–Ni bond distances ranging from 2.83–3.15 Å. Gd is bonded in a 6-coordinate geometry to three Fe and fifteen Ni atoms. There are two shorter (2.85 Å) and one longer (2.86 Å) Gd–Fe bond lengths. There are a spread of Gd–Ni bond distances ranging from 2.85–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, one Gd, and nine Ni atoms to form distorted FeGdTm2Ni9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGdTm2Ni9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.84 Å. In the second Fe site, Fe is bonded to one Tm, two equivalent Gd, and nine Ni atoms to form distorted FeGd2TmNi9 cuboctahedra that share corners with twenty-one NiGd2TmFe3Ni6 cuboctahedra, edges with six FeGdTm2Ni9 cuboctahedra, faces with two equivalent FeGd2TmNi9 cuboctahedra, and faces with twenty-one NiGd2TmFe3Ni6 cuboctahedra. There are a spread of Fe–Ni bond distances ranging from 2.42–2.87 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to one Tm, two equivalent Gd, three Fe, and six Ni atoms to form distorted NiGd2TmFe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiGd4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGd2TmFe3Ni6 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to two equivalent Tm, one Gd, three Fe, and six Ni atoms to form distorted NiGdTm2Fe3Ni6 cuboctahedra that share corners with nine FeGdTm2Ni9 cuboctahedra, corners with twelve NiTm4Fe2Ni6 cuboctahedra, edges with six NiGd2TmFe3Ni6 cuboctahedra, faces with three FeGdTm2Ni9 cuboctahedra, and faces with twenty NiGdTm2Fe3Ni6 cuboctahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Tm, two equivalent Fe, and six Ni atoms to form distorted NiTm4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Gd, two equivalent Fe, and six Ni atoms to form NiGd4Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGd2TmNi9 cuboctahedra, corners with twenty NiGdTm2Fe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to two equivalent Tm, two equivalent Gd, two equivalent Fe, and six Ni atoms to form distorted NiGd2Tm2Fe2Ni6 cuboctahedra that share corners with four equivalent FeGdTm2Ni9 cuboctahedra, corners with twenty NiGd2TmFe3Ni6 cuboctahedra, edges with ten NiGd2Tm2Fe2Ni6 cuboctahedra, faces with six FeGdTm2Ni9 cuboctahedra, and faces with sixteen NiGd2TmFe3Ni6 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.47 Å) Ni–Ni 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: 1723433
• Report Number(s): mp-1224982
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Gd-Ni-Tm
GdTm(FeNi4)2
crystal structure