Materials Data on Y(GaFe)6 by Materials Project

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

DOI:https://doi.org/10.17188/1678217· OSTI ID:1678217

YFe6Ga6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded to twelve Fe and eight Ga atoms to form distorted YGa8Fe12 hexagonal bipyramids that share corners with eight equivalent YGa8Fe12 hexagonal bipyramids, faces with twenty-four FeY2Ga6Fe4 cuboctahedra, and faces with two equivalent YGa8Fe12 hexagonal bipyramids. There are four shorter (3.28 Å) and eight longer (3.30 Å) Y–Fe bond lengths. There are a spread of Y–Ga bond distances ranging from 2.85–2.99 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, four equivalent Fe, and six Ga atoms to form distorted FeY2Ga6Fe4 cuboctahedra that share corners with fourteen FeY2Ga6Fe4 cuboctahedra, edges with seven FeY2Ga6Fe4 cuboctahedra, faces with nine FeY2Ga6Fe4 cuboctahedra, and faces with four equivalent YGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.57–2.64 Å. In the second Fe site, Fe is bonded to two equivalent Y, four Fe, and six Ga atoms to form distorted FeY2Ga6Fe4 cuboctahedra that share corners with fourteen FeY2Ga6Fe4 cuboctahedra, edges with six FeY2Ga6Fe4 cuboctahedra, faces with ten FeY2Ga6Fe4 cuboctahedra, and faces with four equivalent YGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.53 Å. There are two shorter (2.55 Å) and four longer (2.61 Å) Fe–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. The Ga–Y bond length is 2.85 Å. There are four shorter (2.61 Å) and two longer (2.64 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. The Ga–Y bond length is 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Y, six Fe, and three Ga atoms. There are one shorter (2.72 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 Y, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to one Y, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.64 Å. The Ga–Ga bond length is 2.83 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: 1678217
• Report Number(s): mp-1104485
• Country of Publication: United States
• Language: English

Related Subjects

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