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DOE OSTI2020

Materials Data on NdGaCo4 by Materials Project

NdCo4Ga crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six equivalent Ga atoms. There are six shorter (2.95 Å) and six longer (3.30 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.22 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.83 Å) and twelve longer (3.15 Å) Nd–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd4Co8 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent CoNd4Ga2Co6 cuboctahedra, edges with five equivalent GaNd4Co8 cuboctahedra, faces with two equivalent GaNd4Co8 cuboctahedra, and faces with eight equivalent CoNd4Ga2Co6 cuboctahedra. There are two shorter (2.42 Å) and four longer (2.46 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, four equivalent Co, and two equivalent Ga atoms. Both Co–Ga bond lengths are 2.53 Å. Ga is bonded to four equivalent Nd and eight Co atoms to form GaNd4Co8 cuboctahedra that share corners with eight equivalent CoNd4Ga2Co6 cuboctahedra, corners with eight equivalent GaNd4Co8 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with four equivalent CoNd4Ga2Co6 cuboctahedra, and faces with six equivalent GaNd4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga2Co15 by Materials Project

Nd2Co15Ga2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to eighteen Co and one Ga atom. There are a spread of Nd–Co bond distances ranging from 2.95–3.33 Å. The Nd–Ga bond length is 3.00 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Nd, eight Co, and two equivalent Ga atoms to form distorted CoNd2Ga2Co8 cuboctahedra that share corners with fourteen CoNd2Ga2Co8 cuboctahedra, edges with six equivalent CoNd3GaCo8 cuboctahedra, and faces with ten CoNd2Ga2Co8 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.44 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.55 Å. In the second Co site, Co is bonded in a distorted q6 geometry to two equivalent Nd, eight Co, and two equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.42–2.59 Å. Both Co–Ga bond lengths are 2.75 Å. In the third Co site, Co is bonded to three equivalent Nd, eight Co, and one Ga atom to form a mixture of edge, face, and corner-sharing CoNd3GaCo8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å. The Co–Ga bond length is 2.60 Å. Ga is bonded in a 7-coordinate geometry to one Nd, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa2Co3 by Materials Project

NdCo3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.27 Å. All Nd–Ga bond lengths are 3.17 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. All Nd–Co bond lengths are 3.09 Å. There are four shorter (3.35 Å) and eight longer (3.36 Å) Nd–Ga bond lengths. In the third Nd site, Nd is bonded in a 6-coordinate geometry to twelve Co and six Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.27 Å. There are two shorter (3.17 Å) and four longer (3.18 Å) Nd–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Nd, two equivalent Co, and four Ga atoms. Both Co–Co bond lengths are 2.43 Å. All Co–Ga bond lengths are 2.52 Å. In the fourth Co site, Co is bonded to four Nd, four Co, and four Ga atoms to form CoNd4Ga4Co4 cuboctahedra that share corners with eight CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. In the fifth Co site, Co is bonded to four Nd, four equivalent Co, and four Ga atoms to form distorted CoNd4Ga4Co4 cuboctahedra that share corners with eight equivalent CoNd4Ga4Co4 cuboctahedra, corners with eight GaNd4Ga2Co6 cuboctahedra, edges with ten GaNd4Ga2Co6 cuboctahedra, faces with four GaNd4Ga2Co6 cuboctahedra, and faces with six CoNd4Ga4Co4 cuboctahedra. All Co–Ga bond lengths are 2.53 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the second Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. Both Ga–Ga bond lengths are 2.70 Å. In the third Ga site, Ga is bonded to four Nd, six Co, and two Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra. In the fourth Ga site, Ga is bonded to four Nd, six Co, and two equivalent Ga atoms to form distorted GaNd4Ga2Co6 cuboctahedra that share corners with four equivalent CoNd4Ga4Co4 cuboctahedra, corners with twelve GaNd4Ga2Co6 cuboctahedra, edges with five CoNd4Ga4Co4 cuboctahedra, edges with five GaNd4Ga2Co6 cuboctahedra, faces with two equivalent CoNd4Ga4Co4 cuboctahedra, and faces with eight GaNd4Ga2Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGaCo by Materials Project

NdCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.94–3.21 Å. There are a spread of Nd–Ga bond distances ranging from 3.07–3.20 Å. Co is bonded in a 9-coordinate geometry to five equivalent Nd and four equivalent Ga atoms. There are two shorter (2.56 Å) and two longer (2.57 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(Ga3Co)3 by Materials Project

Nd2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.01–3.08 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 two shorter (2.56 Å) and six longer (2.57 Å) Co–Ga bond lengths. 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 2.54–2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Nd, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.86 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, 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 Nd, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd26Ga7Co10 by Materials Project

Nd26Co10Ga7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Co and two Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.92–3.56 Å. There are one shorter (3.20 Å) and one longer (3.29 Å) Nd–Ga bond lengths. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Co and four Ga atoms. Both Nd–Co bond lengths are 3.00 Å. There are a spread of Nd–Ga bond distances ranging from 3.19–3.69 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.84 Å) and two longer (3.11 Å) Nd–Co bond lengths. In the fourth Nd site, Nd is bonded to four Ga atoms to form edge-sharing NdGa4 tetrahedra. There are two shorter (3.09 Å) and two longer (3.13 Å) Nd–Ga bond lengths. In the fifth Nd site, Nd is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Nd–Co bond distances ranging from 2.73–3.03 Å. There are a spread of Nd–Ga bond distances ranging from 3.13–3.46 Å. In the sixth Nd site, Nd is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.89 Å) and two longer (3.31 Å) Nd–Co bond lengths. Both Nd–Ga bond lengths are 3.45 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Ga atom. The Co–Ga bond length is 2.98 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Nd and two Co atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In the second Ga site, Ga is bonded in a 11-coordinate geometry to ten Nd and one Co atom. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGaCo4 by Materials Project

NdCo4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Ga atoms. There are three shorter (2.97 Å) and twelve longer (3.22 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 2.97 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nd, six equivalent Co, and three equivalent Ga atoms to form distorted CoNd3Ga3Co6 cuboctahedra that share corners with nine equivalent GaNd3Co9 cuboctahedra, corners with twelve equivalent CoNd4Ga2Co6 cuboctahedra, edges with six equivalent CoNd3Ga3Co6 cuboctahedra, faces with three equivalent GaNd3Co9 cuboctahedra, and faces with twenty CoNd3Ga3Co6 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–Ga bond lengths are 2.97 Å. In the second Co site, Co is bonded to four equivalent Nd, six Co, and two equivalent Ga atoms to form CoNd4Ga2Co6 cuboctahedra that share corners with four equivalent GaNd3Co9 cuboctahedra, corners with twenty CoNd3Ga3Co6 cuboctahedra, edges with ten equivalent CoNd4Ga2Co6 cuboctahedra, faces with six equivalent GaNd3Co9 cuboctahedra, and faces with sixteen CoNd3Ga3Co6 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to three equivalent Nd and nine Co atoms to form distorted GaNd3Co9 cuboctahedra that share corners with twenty-one CoNd3Ga3Co6 cuboctahedra, edges with six equivalent GaNd3Co9 cuboctahedra, faces with two equivalent GaNd3Co9 cuboctahedra, and faces with twenty-one CoNd3Ga3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3GaCo3 by Materials Project

Nd3Co3Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to six Co atoms. There are a spread of Nd–Co bond distances ranging from 2.80–3.32 Å. In the second Nd site, Nd is bonded in a 9-coordinate geometry to seven Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to six Nd, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.53 Å. Both Co–Ga bond lengths are 2.43 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Nd and two equivalent Co atoms. Ga is bonded in a 12-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Ga3Co)3 by Materials Project

NdCo3Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to thirteen Ga atoms. There are a spread of Nd–Ga bond distances ranging from 3.09–3.54 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to one Co and seven Ga atoms. The Co–Co bond length is 2.75 Å. There are a spread of Co–Ga bond distances ranging from 2.34–2.63 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to two equivalent Co and seven Ga atoms. Both Co–Co bond lengths are 2.70 Å. There are a spread of Co–Ga bond distances ranging from 2.32–2.58 Å. In the third Co site, Co is bonded in a 11-coordinate geometry to three Co and eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.55–2.91 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.93 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Co and seven Ga atoms. There are two shorter (2.61 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Nd, two Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Nd, two equivalent Co, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.75 Å. In the sixth Ga site, Ga is bonded in a 3-coordinate geometry to five Co and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.94–3.06 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Nd, three Co, and four Ga atoms. There are one shorter (2.49 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to two equivalent Nd, two equivalent Co, and four Ga atoms. The Ga–Ga bond length is 2.57 Å. In the ninth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Co, and six Ga atoms. In the tenth Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Nd, three Co, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2GaCo2 by Materials Project

Nd2Co2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Co and four equivalent Ga atoms. There are four shorter (2.97 Å) and two longer (3.02 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.29 Å. Co is bonded in a 9-coordinate geometry to six equivalent Nd, one Co, and two equivalent Ga atoms. The Co–Co bond length is 2.35 Å. Both Co–Ga bond lengths are 2.59 Å. Ga is bonded to eight equivalent Nd and four equivalent Co atoms to form a mixture of face and edge-sharing GaNd8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdGa4Co9 by Materials Project

NdCo9Ga4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to sixteen Co and eight equivalent Ga atoms. There are eight shorter (3.34 Å) and eight longer (3.36 Å) Nd–Co bond lengths. All Nd–Ga bond lengths are 3.27 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to eight Co and four equivalent Ga atoms. There are four shorter (2.41 Å) and four longer (2.46 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.51 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are a spread of Co–Co bond distances ranging from 2.34–2.72 Å. There are two shorter (2.55 Å) and two longer (2.62 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, six Co, and four equivalent Ga atoms. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Co bond lengths. There are a spread of Co–Ga bond distances ranging from 2.40–2.47 Å. Ga is bonded in a 11-coordinate geometry to two equivalent Nd and nine Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd8Ga3Co by Materials Project

Nd8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded to one Co and four equivalent Ga atoms to form distorted NdGa4Co trigonal pyramids that share corners with two equivalent NdGa6 octahedra, corners with three equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, an edgeedge with one NdGa3Co tetrahedra, edges with four equivalent NdGa4Co trigonal pyramids, and faces with two equivalent NdGa6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. The Nd–Co bond length is 2.96 Å. There are a spread of Nd–Ga bond distances ranging from 3.05–3.79 Å. In the second Nd site, Nd is bonded to one Co and three equivalent Ga atoms to form distorted NdGa3Co tetrahedra that share corners with six equivalent NdGa6 octahedra, corners with nine equivalent NdGa4Co trigonal pyramids, and edges with three equivalent NdGa4Co trigonal pyramids. The corner-sharing octahedra tilt angles range from 14–47°. The Nd–Co bond length is 2.69 Å. All Nd–Ga bond lengths are 3.21 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Nd–Co bond length is 2.87 Å. There are two shorter (3.26 Å) and two longer (3.85 Å) Nd–Ga bond lengths. In the fourth Nd site, Nd is bonded to six equivalent Ga atoms to form distorted NdGa6 octahedra that share corners with six equivalent NdGa3Co tetrahedra, corners with six equivalent NdGa4Co trigonal pyramids, faces with two equivalent NdGa6 octahedra, and faces with six equivalent NdGa4Co trigonal pyramids. There are three shorter (3.43 Å) and three longer (3.48 Å) Nd–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Nd atoms. Ga is bonded in a 11-coordinate geometry to eleven Nd atoms.

36 MATERIALS SCIENCE↗