Materials Data on Tb(GaFe)6 by Materials Project
TbFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Ga atoms to form distorted TbGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TbGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTb2Ga6Fe4 cuboctahedra, and faces with two equivalent TbGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.29 Å) Tb–Fe bond lengths. There are a spread of Tb–Ga bond distances ranging from 2.83–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four equivalent Fe, and six Ga atoms to form FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with seven FeTb2Ga6Fe4 cuboctahedra, faces with nine FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.58–2.63 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Ga atoms to form distorted FeTb2Ga6Fe4 cuboctahedra that share corners with fourteen FeTb2Ga6Fe4 cuboctahedra, edges with six FeTb2Ga6Fe4 cuboctahedra, faces with ten FeTb2Ga6Fe4 cuboctahedra, and faces with four equivalent TbGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.51 Å. There are two shorter (2.53 Å) and four longer (2.60 Å) Fe–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Tb, six Fe, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Tb, six Fe, and three Ga atoms. The Ga–Ga bond length is 2.69 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to one Tb, six Fe, and one Ga atom. 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:
- 1280506
- Report Number(s):
- mp-645166
- Country of Publication:
- United States
- Language:
- English
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