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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ErGaCo by Materials Project

ErCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Er–Co bond distances ranging from 2.83–2.89 Å. There are a spread of Er–Ga bond distances ranging from 3.01–3.13 Å. Co is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.52–2.58 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Er and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er8Ga3Co by Materials Project

Er8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Ga atoms to form distorted ErGa6 octahedra that share corners with six equivalent ErGa3Co tetrahedra, corners with six equivalent ErGa4Co trigonal pyramids, faces with two equivalent ErGa6 octahedra, and faces with six equivalent ErGa4Co trigonal pyramids. There are three shorter (3.23 Å) and three longer (3.37 Å) Er–Ga bond lengths. In the second Er site, Er is bonded to one Co and four equivalent Ga atoms to form distorted ErGa4Co trigonal pyramids that share corners with two equivalent ErGa6 octahedra, corners with three equivalent ErGa3Co tetrahedra, corners with six equivalent ErGa4Co trigonal pyramids, an edgeedge with one ErGa3Co tetrahedra, edges with four equivalent ErGa4Co trigonal pyramids, and faces with two equivalent ErGa6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. The Er–Co bond length is 2.80 Å. There are a spread of Er–Ga bond distances ranging from 2.92–3.75 Å. In the third Er site, Er is bonded to one Co and three equivalent Ga atoms to form distorted ErGa3Co tetrahedra that share corners with six equivalent ErGa6 octahedra, corners with nine equivalent ErGa4Co trigonal pyramids, and edges with three equivalent ErGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 16–47°. The Er–Co bond length is 2.65 Å. All Er–Ga bond lengths are 3.06 Å. In the fourth Er site, Er is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Er–Co bond length is 2.77 Å. There are two shorter (3.15 Å) and two longer (3.67 Å) Er–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Er atoms. Ga is bonded in a 11-coordinate geometry to eleven Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ga3Co)3 by Materials Project

Er2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 2.95–3.03 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 2.48–2.55 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 2.50–2.55 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.78 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Co, and six Ga atoms. All Ga–Ga bond lengths are 2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, three Co, and five Ga atoms. There are one shorter (2.69 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Er, three Co, and five Ga atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga8Co by Materials Project

Er2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with eight equivalent ErGa12 cuboctahedra, edges with twelve GaEr4Ga8 cuboctahedra, faces with five equivalent ErGa12 cuboctahedra, and faces with eight GaEr4Ga8 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 2.97–3.02 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 six inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with twelve GaEr4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with eight equivalent GaEr4Ga8 cuboctahedra, edges with four equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with nine GaEr4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. The Ga–Ga bond length is 2.57 Å. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. Both Ga–Er bond lengths are 2.97 Å. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa5Co by Materials Project

ErCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with four equivalent ErGa12 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra. All Er–Ga bond lengths are 2.98 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, and seven Ga atoms. There are one shorter (2.59 Å) and six longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Er and eight equivalent Ga atoms to form distorted GaEr4Ga8 cuboctahedra that share corners with four equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with four equivalent GaEr4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗