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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3GaCo3 by Materials Project

Y3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to seven Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.84–3.03 Å. Both Y–Ga bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.96 Å. There are one shorter (3.19 Å) and two longer (3.22 Å) Y–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.29 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.54 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of corner, edge, and face-sharing GaY8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Ga3Co)3 by Materials Project

Y2Co3Ga9 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 2.97–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.53 Å) and four longer (2.55 Å) Co–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Y, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Co, and five Ga atoms. There are one shorter (2.68 Å) and two longer (2.81 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4GaCo4 by Materials Project

Y4Co4Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.86–2.97 Å. There are two shorter (3.21 Å) and one longer (3.28 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.86–3.08 Å. The Y–Ga bond length is 3.22 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.32 Å. Both Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. The Co–Co bond length is 2.28 Å. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted face and edge-sharing GaY8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa2Co3 by Materials Project

YCo3Ga2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a hexagonal planar geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.88 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (3.02 Å) and six longer (3.23 Å) Y–Co bond lengths. All Y–Ga bond lengths are 3.08 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, four equivalent Co, and four equivalent Ga atoms to form a mixture of distorted corner and face-sharing CoY4Ga4Co4 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Y, two equivalent Co, and four equivalent Ga atoms. All Co–Ga bond lengths are 2.42 Å. Ga is bonded in a 12-coordinate geometry to two equivalent Y and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5GaCo5 by Materials Project

Y5Co5Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.06 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to six Co and three equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.87–2.96 Å. There are two shorter (3.24 Å) and one longer (3.25 Å) Y–Ga bond lengths. In the third Y site, Y is bonded in a 8-coordinate geometry to seven Co and one Ga atom. There are a spread of Y–Co bond distances ranging from 2.89–3.04 Å. The Y–Ga bond length is 3.23 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.29 Å) and one longer (2.32 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Y, one Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.50 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Ga is bonded to eight Y and four equivalent Co atoms to form a mixture of distorted edge and face-sharing GaY8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa5Co by Materials Project

YCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with four equivalent YGa12 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with four equivalent GaY4Ga8 cuboctahedra. All Y–Ga bond lengths are 3.00 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and six longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with four equivalent GaY4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga2Co15 by Materials Project

Y2Co15Ga2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.25 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to eighteen Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.16 Å. Both Y–Ga bond lengths are 2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.55 Å. The Co–Ga bond length is 2.66 Å. In the second Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. The Co–Ga bond length is 2.66 Å. In the third Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form CoY2Ga2Co8 cuboctahedra that share corners with twenty-two CoY3GaCo8 cuboctahedra, edges with ten CoY2Ga2Co8 cuboctahedra, and faces with eighteen CoY3GaCo8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.53 Å. In the fourth Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form a mixture of face, edge, and corner-sharing CoY2Ga2Co8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the sixth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the seventh Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. Both Co–Ga bond lengths are 2.73 Å. Ga is bonded in a 4-coordinate geometry to one Y, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga8Co by Materials Project

Y2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of corner and face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.00–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.00 Å. There are two shorter (2.93 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Y and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGaCo by Materials Project

YCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 2.89–3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.11 Å. Co is bonded in a 9-coordinate geometry to five equivalent Y and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.58 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Y and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga16Co3 by Materials Project

Y4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with eight equivalent YGa12 cuboctahedra, edges with two equivalent GaY4Ga8 cuboctahedra, faces with two equivalent GaY4Ga8 cuboctahedra, faces with five equivalent YGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Y–Ga bond distances ranging from 3.01–3.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaY4Ga8 cuboctahedra and faces with eight equivalent YGa12 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.44 Å) Co–Ga bond lengths. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.03 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.98 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.01 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.03 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Y, one Co, and four Ga atoms. There are two shorter (2.65 Å) and two longer (2.89 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four equivalent Y and eight Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent YGa12 cuboctahedra, a faceface with one GaY4Ga8 cuboctahedra, and faces with four equivalent YGa12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Y, one Co, and four Ga atoms.

36 MATERIALS SCIENCE↗