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DOE OSTI2020

Materials Data on ZrGaNi2 by Materials Project

ZrNi2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Ga atoms. All Zr–Ni bond lengths are 2.65 Å. All Zr–Ga bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Ni–Ga bond lengths are 2.65 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ga2Ni by Materials Project

Zr6NiGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Ga bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Ga atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Ga bond lengths are 2.94 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Ni by Materials Project

ZrNiGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and nine Ga atoms. There are a spread of Zr–Ni bond distances ranging from 2.84–3.24 Å. There are a spread of Zr–Ga bond distances ranging from 2.83–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.36 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.94 Å. There are four shorter (2.95 Å) and four longer (2.96 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.71 Å. There are four shorter (2.96 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.62 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Zr and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Ni, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaNi by Materials Project

ZrNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.72 Å) and one longer (2.78 Å) Zr–Ni bond lengths. There are two shorter (2.90 Å) and four longer (3.00 Å) Zr–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ga3Ni by Materials Project

Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗