Materials Data on Tm(GaFe)6 by Materials Project

Dataset · Wed Jul 18 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1707849· OSTI ID:1707849

Tm(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded to twelve Fe and eight Ga atoms to form distorted TmGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TmGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTm2Ga6Fe4 cuboctahedra, and faces with two equivalent TmGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.28 Å) Tm–Fe bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.83–2.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, four equivalent Fe, and six Ga atoms to form distorted FeTm2Ga6Fe4 cuboctahedra that share corners with fourteen FeTm2Ga6Fe4 cuboctahedra, edges with seven FeTm2Ga6Fe4 cuboctahedra, faces with nine FeTm2Ga6Fe4 cuboctahedra, and faces with four equivalent TmGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Tm, four Fe, and six Ga atoms to form distorted FeTm2Ga6Fe4 cuboctahedra that share corners with fourteen FeTm2Ga6Fe4 cuboctahedra, edges with six FeTm2Ga6Fe4 cuboctahedra, faces with ten FeTm2Ga6Fe4 cuboctahedra, and faces with four equivalent TmGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. The Ga–Tm bond length is 2.83 Å. There are four shorter (2.60 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.82 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. The Ga–Tm bond length is 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Tm, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.82 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: 1707849
• Report Number(s): mp-1103553
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ga-Tm
Tm(GaFe)6
crystal structure