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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TaGa3 by Materials Project

TaGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Ga atoms to form TaGa12 cuboctahedra that share corners with four equivalent TaGa12 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with sixteen equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with eight equivalent GaTa4Ga8 cuboctahedra. There are four shorter (2.71 Å) and eight longer (2.91 Å) Ta–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Ta and eight equivalent Ga atoms. All Ga–Ga bond lengths are 2.91 Å. In the second Ga site, Ga is bonded to four equivalent Ta and eight Ga atoms to form GaTa4Ga8 cuboctahedra that share corners with twelve equivalent GaTa4Ga8 cuboctahedra, edges with eight equivalent TaGa12 cuboctahedra, edges with eight equivalent GaTa4Ga8 cuboctahedra, faces with four equivalent TaGa12 cuboctahedra, and faces with ten equivalent GaTa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Ga2 by Materials Project

Ta3Ga2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are two shorter (2.62 Å) and four longer (2.75 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ta–Ga bond lengths are 2.73 Å. Ga is bonded in a 9-coordinate geometry to eight Ta and one Ga atom. The Ga–Ga bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 8-coordinate geometry to two equivalent Ta and six equivalent Ga atoms. Both Ta–Ta bond lengths are 2.64 Å. All Ta–Ga bond lengths are 2.72 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.67–2.88 Å. Ga is bonded in a 9-coordinate geometry to nine Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Ga3 by Materials Project

Ta5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.72–2.97 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Ta and four equivalent Ga atoms. Both Ta–Ta bond lengths are 2.58 Å. All Ta–Ga bond lengths are 2.73 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to ten Ta atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta6Ga5 by Materials Project

Ta6Ga5 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 12-coordinate geometry to six Ta and six Ga atoms. There are two shorter (2.74 Å) and four longer (3.02 Å) Ta–Ta bond lengths. There are four shorter (2.71 Å) and two longer (2.92 Å) Ta–Ga bond lengths. In the second Ta site, Ta is bonded in a 7-coordinate geometry to four equivalent Ta and seven Ga atoms. There are a spread of Ta–Ga bond distances ranging from 2.74–2.87 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Ta and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ta atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Ta atoms.

36 MATERIALS SCIENCE↗