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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfGa2 by Materials Project

HfGa2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–3.00 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Hf and four equivalent Ga atoms. There are two shorter (3.03 Å) and two longer (3.06 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Hf and six Ga atoms. Both Ga–Ga bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga3 by Materials Project

Hf2Ga3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.79–3.16 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Ga atoms. There are two shorter (2.62 Å) and two longer (2.72 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Ga atoms. Both Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Ga3 by Materials Project

Hf5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Hf–Ga bond lengths are 2.85 Å. In the second Hf site, Hf is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.74–3.09 Å. Ga is bonded in a 9-coordinate geometry to nine Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga by Materials Project

Hf2Ga is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Ga atoms. All Hf–Ga bond lengths are 2.87 Å. Ga is bonded in a 10-coordinate geometry to eight equivalent Hf and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa by Materials Project

HfGa crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.93 Å. In the second Hf site, Hf is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Hf–Ga bond distances ranging from 2.80–2.99 Å. In the third Hf site, Hf is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing HfGa7 pentagonal bipyramids. There are a spread of Hf–Ga bond distances ranging from 2.71–3.10 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Hf and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Hf atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗