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DOE OSTI2020

Materials Data on DyGaCo by Materials Project

DyCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 10-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Dy–Co bond distances ranging from 2.84–2.91 Å. There are a spread of Dy–Ga bond distances ranging from 2.99–3.08 Å. Co is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.48–2.51 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Co by Materials Project

Dy2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa5Co by Materials Project

DyCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with four equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) Dy–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with four equivalent GaDy4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaCo4 by Materials Project

DyCo4Ga crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to fourteen Co and four equivalent Ga atoms. There are a spread of Dy–Co bond distances ranging from 2.75–3.20 Å. All Dy–Ga bond lengths are 3.16 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy, four equivalent Co, and two equivalent Ga atoms. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.56 Å. In the second Co site, Co is bonded to four equivalent Dy, six Co, and two equivalent Ga atoms to form CoDy4Ga2Co6 cuboctahedra that share corners with four equivalent GaDy4Co8 cuboctahedra, corners with twelve equivalent CoDy4Ga2Co6 cuboctahedra, edges with four equivalent GaDy4Co8 cuboctahedra, edges with six equivalent CoDy4Ga2Co6 cuboctahedra, faces with four equivalent GaDy4Co8 cuboctahedra, and faces with six equivalent CoDy4Ga2Co6 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Both Co–Ga bond lengths are 2.49 Å. Ga is bonded to four equivalent Dy and eight Co atoms to form GaDy4Co8 cuboctahedra that share corners with eight equivalent CoDy4Ga2Co6 cuboctahedra, corners with eight equivalent GaDy4Co8 cuboctahedra, edges with two equivalent GaDy4Co8 cuboctahedra, edges with eight equivalent CoDy4Ga2Co6 cuboctahedra, faces with two equivalent GaDy4Co8 cuboctahedra, and faces with eight equivalent CoDy4Ga2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy8Ga3Co by Materials Project

Dy8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to one Co and three equivalent Ga atoms to form distorted DyGa3Co trigonal pyramids that share a cornercorner with one DyGa6 octahedra, corners with two equivalent DyGa3Co tetrahedra, corners with eight equivalent DyGa3Co trigonal pyramids, an edgeedge with one DyGa6 octahedra, an edgeedge with one DyGa3Co tetrahedra, and a faceface with one DyGa6 octahedra. The corner-sharing octahedral tilt angles are 54°. The Dy–Co bond length is 2.83 Å. There are two shorter (2.94 Å) and one longer (3.12 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded to one Co and three equivalent Ga atoms to form distorted DyGa3Co tetrahedra that share corners with six equivalent DyGa6 octahedra, corners with six equivalent DyGa3Co trigonal pyramids, and edges with three equivalent DyGa3Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–46°. The Dy–Co bond length is 2.65 Å. All Dy–Ga bond lengths are 3.09 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to one Co and two equivalent Ga atoms. The Dy–Co bond length is 2.79 Å. Both Dy–Ga bond lengths are 3.17 Å. In the fourth Dy site, Dy is bonded to six equivalent Ga atoms to form distorted DyGa6 octahedra that share corners with six equivalent DyGa3Co tetrahedra, corners with three equivalent DyGa3Co trigonal pyramids, edges with three equivalent DyGa3Co trigonal pyramids, faces with two equivalent DyGa6 octahedra, and faces with three equivalent DyGa3Co trigonal pyramids. There are three shorter (3.25 Å) and three longer (3.40 Å) Dy–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Dy atoms. Ga is bonded in a 11-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3Co by Materials Project

Dy2CoGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.13 Å) and one longer (3.29 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.24 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.41 Å. Co is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.44–2.73 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Co, and three Ga atoms. There are two shorter (2.60 Å) and one longer (2.93 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Co, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ga3Co)3 by Materials Project

Dy2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.97–3.03 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 2.52–2.55 Å. In the second 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 2.50–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Dy, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.82 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.80 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Dy, 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 Dy, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga16Co3 by Materials Project

Dy4Co3Ga16 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with two equivalent GaDy4Ga8 cuboctahedra, faces with two equivalent GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with two equivalent CoGa6 octahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.05 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 2.48 Å. In the second Co site, Co is bonded to six Ga atoms to form CoGa6 octahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. There are four shorter (2.39 Å) and two longer (2.43 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 Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–3.02 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.97 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are a spread of Ga–Ga bond distances ranging from 2.82–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Dy, 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 Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, corners with four equivalent CoGa6 octahedra, edges with four equivalent DyGa12 cuboctahedra, a faceface with one GaDy4Ga8 cuboctahedra, and faces with four equivalent DyGa12 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 Dy, one Co, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(GaCo)6 by Materials Project

Dy(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.23 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy, four equivalent Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. There are a spread of Co–Ga bond distances ranging from 2.52–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy, four Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. There are a spread of Co–Ga bond distances ranging from 2.46–2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Co, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, six Co, and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, six Co, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗