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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6Ga2Co by Materials Project

Zr6CoGa2 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 2-coordinate geometry to two equivalent Co and two equivalent Ga atoms. Both Zr–Co bond lengths are 2.59 Å. Both Zr–Ga bond lengths are 3.01 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Ga atoms. All Zr–Ga bond lengths are 2.92 Å. Co is bonded in a 6-coordinate geometry to six equivalent Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa5Co by Materials Project

ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Zr–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.92 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2GaCo3 by Materials Project

Zr2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.94 Å) and three longer (3.09 Å) Zr–Zr bond lengths. There are three shorter (2.81 Å) and six longer (2.94 Å) Zr–Co bond lengths. All Zr–Ga bond lengths are 2.98 Å. Co is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ga atoms to form distorted CoZr6Ga2Co4 cuboctahedra that share corners with four equivalent GaZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent CoZr6Ga2Co4 cuboctahedra, faces with six equivalent GaZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Ga2Co4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.63 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Zr and six equivalent Co atoms to form GaZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent GaZr6Co6 cuboctahedra, faces with two equivalent GaZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Ga2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaCo by Materials Project

ZrCoGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Co and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are two shorter (2.87 Å) and four longer (2.97 Å) Zr–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 Zr and six equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Co–Ga bond lengths are 2.61 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaCo2 by Materials Project

ZrCo2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrCo2Ga ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.07 Å. Co is bonded in a linear geometry to one Zr and one Ga atom. The Co–Ga bond length is 2.38 Å. Ga is bonded in a linear geometry to two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ga3Co by Materials Project

Zr2CoGa3 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 Co and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.10 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.06 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Co and nine Ga atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.31 Å. Co is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are three shorter (2.39 Å) and one longer (2.56 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGaCo2 by Materials Project

ZrCo2Ga 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 Co and six equivalent Ga atoms. All Zr–Co bond lengths are 2.63 Å. All Zr–Ga bond lengths are 3.04 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ga atoms. All Co–Ga bond lengths are 2.63 Å. Ga is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Co by Materials Project

ZrCoGa2 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 three Co and nine Ga atoms. There are two shorter (2.76 Å) and one longer (3.06 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.82–3.06 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 2.85–3.34 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.89 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.68 Å. There are four shorter (2.95 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.59 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.52 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗