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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on HfGa2Co by Materials Project

HfCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.66 Å. There are four shorter (2.93 Å) and four longer (3.02 Å) Hf–Ga bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 2.87 Å. There are four shorter (2.87 Å) and four longer (2.99 Å) Hf–Ga bond lengths. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Hf–Ga bond distances ranging from 2.83–3.33 Å. In the fourth Hf site, Hf is bonded in a 8-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.72 Å) and one longer (3.06 Å) Hf–Co bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.79–3.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to four Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.61 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.58 Å. In the third Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Hf, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.81–3.11 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to four Hf, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.84 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six Hf, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaCo2 by Materials Project

Co2HfGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms. All Hf–Co bond lengths are 2.61 Å. All Hf–Ga bond lengths are 3.02 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Hf and four equivalent Ga atoms. All Co–Ga bond lengths are 2.61 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Hf and eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGa5Co by Materials Project

HfCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent HfGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra. There are eight shorter (2.89 Å) and four longer (2.93 Å) Hf–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.45 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.93 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are two shorter (2.89 Å) and four longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Hf, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Hf and eight Ga atoms to form GaHf4Ga8 cuboctahedra that share corners with four equivalent GaHf4Ga8 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with four equivalent GaHf4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Ga16Co7 by Materials Project

Hf6Co7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to four equivalent Co and eight Ga atoms. All Hf–Co bond lengths are 3.07 Å. There are four shorter (2.75 Å) and four longer (3.02 Å) Hf–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Hf and eight Ga atoms to form a mixture of distorted face and corner-sharing CoHf4Ga8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.63 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Hf, three equivalent Co, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.72 Å. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Hf, four Co, and six Ga atoms. All Ga–Ga bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga3Co by Materials Project

Hf2CoGa3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 3.24 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.22 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Co and nine Ga atoms. The Hf–Co bond length is 2.85 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.37 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.84 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.03 Å. In the fourth Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.75–3.11 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.70–3.43 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.43 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.74–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.71–3.35 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.46–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Hf, one Co, and five Ga atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Ga bond distances ranging from 2.37–2.67 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.77 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.54 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.64 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.76 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.69 Å. In the seventh Ga site, Ga is bonded to six Hf, two Co, and four Ga atoms to form face-sharing GaHf6Ga4Co2 cuboctahedra. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded to six Hf, one Co, and five Ga atoms to form distorted face-sharing GaHf6Ga5Co cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaCo by Materials Project

HfCoGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Co and six equivalent Ga atoms. There are four shorter (2.68 Å) and one longer (2.79 Å) Hf–Co bond lengths. There are two shorter (2.85 Å) and four longer (2.96 Å) Hf–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Co–Ga bond lengths are 2.46 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Co–Ga bond lengths are 2.60 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Co atoms.

36 MATERIALS SCIENCE↗