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DOE OSTI2020

Materials Data on Er4Ga12Pd by Materials Project

Er4PdGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Er is bonded to twelve Ga atoms to form ErGa12 cuboctahedra that share corners with twelve equivalent ErGa12 cuboctahedra, edges with twelve equivalent GaEr4Ga8 cuboctahedra, faces with six equivalent ErGa12 cuboctahedra, faces with six equivalent GaEr4Ga8 cuboctahedra, and faces with two equivalent PdGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Er–Ga bond lengths. Pd is bonded to six equivalent Ga atoms to form PdGa6 octahedra that share corners with twenty-four equivalent GaEr4Ga8 cuboctahedra and faces with eight equivalent ErGa12 cuboctahedra. All Pd–Ga bond lengths are 2.56 Å. There are two 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, corners with four equivalent PdGa6 octahedra, edges with eight equivalent ErGa12 cuboctahedra, edges with eight equivalent GaEr4Ga8 cuboctahedra, faces with four equivalent ErGa12 cuboctahedra, and faces with six equivalent GaEr4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.78 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Er, one Pd, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErGa2Pd by Materials Project

ErPdGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pd and ten equivalent Ga atoms. There are a spread of Er–Pd bond distances ranging from 2.92–3.50 Å. There are a spread of Er–Ga bond distances ranging from 3.01–3.37 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Er and six equivalent Ga atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Er, three equivalent Pd, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Ga17Pd5 by Materials Project

Er6Pd5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share an edgeedge with one PdEr4Ga4Pd4 cuboctahedra, an edgeedge with one GaEr4Ga4Pd4 cuboctahedra, and faces with two equivalent ErGa12 cuboctahedra. There are a spread of Er–Ga bond distances ranging from 3.16–3.22 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Er–Pd bond lengths. There are a spread of Er–Ga bond distances ranging from 3.04–3.44 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to four Pd and nine Ga atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.20 Å. There are a spread of Er–Ga bond distances ranging from 3.07–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Pd, and six Ga atoms. Both Pd–Pd bond lengths are 2.88 Å. There are a spread of Pd–Ga bond distances ranging from 2.53–2.69 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Er and eight Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.63–2.77 Å. In the third Pd site, Pd is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted PdEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent PdEr4Ga4Pd4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Pd–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.72 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three Er, three Pd, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Pd, and three Ga atoms. There are two shorter (2.62 Å) and one longer (2.74 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Er, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.70 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.55 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.54 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Pd, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Er, four equivalent Pd, and four Ga atoms to form distorted GaEr4Ga4Pd4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent GaEr4Ga4Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗