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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdGa2Ni by Materials Project

NdNiGa2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ni and ten Ga atoms. All Nd–Ni bond lengths are 3.20 Å. There are a spread of Nd–Ga bond distances ranging from 3.19–3.35 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Nd, one Ni, and five Ga atoms. The Ni–Ni bond length is 2.57 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.46 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.55 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga12Ni by Materials Project

Nd2NiGa12 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.17–3.36 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Nd and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.03 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.46 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGaNi by Materials Project

NdNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Nd–Ni bond distances ranging from 2.93–3.32 Å. There are a spread of Nd–Ga bond distances ranging from 3.05–3.19 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.53–2.73 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4Ga18Ni by Materials Project

Nd4NiGa18 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.34–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.28–3.61 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ni–Ga bond lengths are 2.56 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are one shorter (2.48 Å) and four longer (2.61 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and three Ga atoms. There are one shorter (2.59 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Nd and four Ga atoms. Both Ga–Ga bond lengths are 2.61 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. In the fifth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. The Ga–Ga bond length is 2.47 Å. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the seventh Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Ga10Ni by Materials Project

Nd3NiGa10 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Ga atoms to form a mixture of face and edge-sharing NdGa12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.26 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 4-coordinate geometry to fourteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.16–3.43 Å. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.50 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.42–2.64 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. Both Ga–Ga bond lengths are 2.46 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Nd and three Ga atoms. The Ga–Ga bond length is 2.45 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. There are one shorter (2.60 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, two equivalent Ni, and seven Ga atoms. The Ga–Ga bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3(GaNi3)2 by Materials Project

Nd3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.83 Å) and four longer (3.09 Å) Nd–Ni bond lengths. All Nd–Ga bond lengths are 3.22 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Nd, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.62 Å) and two longer (2.95 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to six equivalent Nd and six equivalent Ni atoms to form a mixture of face and corner-sharing GaNd6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa3Ni by Materials Project

NdNiGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Ga atoms. All Nd–Ni bond lengths are 3.38 Å. There are eight shorter (3.20 Å) and four longer (3.38 Å) Nd–Ga bond lengths. Ni is bonded to four equivalent Nd and eight Ga atoms to form distorted NiNd4Ga8 cuboctahedra that share corners with four equivalent GaNd4Ga4Ni4 cuboctahedra, corners with twelve equivalent NiNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Ni4 cuboctahedra, faces with four equivalent NiNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Ni4 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.94 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Ni, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.54 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Nd, four equivalent Ni, and four equivalent Ga atoms to form GaNd4Ga4Ni4 cuboctahedra that share corners with four equivalent NiNd4Ga8 cuboctahedra, corners with twelve equivalent GaNd4Ga4Ni4 cuboctahedra, edges with two equivalent NiNd4Ga8 cuboctahedra, faces with four equivalent NiNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2GaNi2 by Materials Project

Nd2Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Ga atoms. There are two shorter (2.94 Å) and four longer (3.02 Å) Nd–Ni bond lengths. There are two shorter (3.28 Å) and two longer (3.29 Å) Nd–Ga bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Ga bond lengths are 2.63 Å. Ga is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of edge and face-sharing GaNd8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗