Materials Data on Lu(GaFe)6 by Materials Project
Lu(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded to twelve Fe and eight Ga atoms to form distorted LuGa8Fe12 hexagonal bipyramids that share corners with eight equivalent LuGa8Fe12 hexagonal bipyramids, faces with twenty-four FeLu2Ga6Fe4 cuboctahedra, and faces with two equivalent LuGa8Fe12 hexagonal bipyramids. There are four shorter (3.26 Å) and eight longer (3.28 Å) Lu–Fe bond lengths. There are a spread of Lu–Ga bond distances ranging from 2.83–2.96 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Lu, four equivalent Fe, and six Ga atoms to form distorted FeLu2Ga6Fe4 cuboctahedra that share corners with fourteen FeLu2Ga6Fe4 cuboctahedra, edges with seven FeLu2Ga6Fe4 cuboctahedra, faces with nine FeLu2Ga6Fe4 cuboctahedra, and faces with four equivalent LuGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.57–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Lu, four Fe, and six Ga atoms to form distorted FeLu2Ga6Fe4 cuboctahedra that share corners with fourteen FeLu2Ga6Fe4 cuboctahedra, edges with six FeLu2Ga6Fe4 cuboctahedra, faces with ten FeLu2Ga6Fe4 cuboctahedra, and faces with four equivalent LuGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.52 Å. There are two shorter (2.55 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. The Ga–Lu bond length is 2.83 Å. There are four shorter (2.60 Å) and two longer (2.63 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. The Ga–Lu bond length is 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Lu, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Lu, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to one Lu, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.63 Å. The Ga–Ga bond length is 2.84 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:
- 1688373
- Report Number(s):
- mp-1104317
- Country of Publication:
- United States
- Language:
- English
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