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DOE OSTI2020

Materials Data on Nb5GaSn2 by Materials Project

Nb5Sn2Ga crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Sn atoms. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Sn bond lengths are 2.87 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Ga and four equivalent Sn atoms. Both Nb–Ga bond lengths are 2.78 Å. There are two shorter (2.84 Å) and two longer (3.06 Å) Nb–Sn bond lengths. Ga is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.60 Å. Sn is bonded in a 10-coordinate geometry to ten Nb atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb6GaSn by Materials Project

Nb6GaSn crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Sn atoms. Both Nb–Nb bond lengths are 2.63 Å. Both Nb–Ga bond lengths are 2.94 Å. Both Nb–Sn bond lengths are 2.94 Å. Ga is bonded to twelve equivalent Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra and faces with eight equivalent SnNb12 cuboctahedra. Sn is bonded to twelve equivalent Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗