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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on DyGa3Ni2 by Materials Project

DyNi2Ga3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Ni and twelve Ga atoms. All Dy–Ni bond lengths are 3.10 Å. There are six shorter (3.20 Å) and six longer (3.30 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Ga atoms. All Dy–Ni bond lengths are 2.86 Å. All Dy–Ga bond lengths are 3.32 Å. Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Ni–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four equivalent Ni, and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Dy, four equivalent Ni, and four equivalent Ga atoms to form a mixture of distorted face and corner-sharing GaDy4Ga4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga21Ni10 by Materials Project

Dy4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.11 Å) and two longer (3.18 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.88–3.42 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.89–3.47 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.88 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to three Dy, three Ni, and three Ga atoms. There are one shorter (2.69 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Dy, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.91 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Dy, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Dy, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Dy, three Ni, and four Ga atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6GaNi2 by Materials Project

Dy6Ni2Ga crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two Ni and two Ga atoms. There are one shorter (2.79 Å) and one longer (3.20 Å) Dy–Ni bond lengths. There are one shorter (3.01 Å) and one longer (3.23 Å) Dy–Ga bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Ni and one Ga atom. There are one shorter (2.70 Å) and two longer (2.88 Å) Dy–Ni bond lengths. The Dy–Ga bond length is 3.35 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to three Ni and two Ga atoms. There are two shorter (2.92 Å) and one longer (3.13 Å) Dy–Ni bond lengths. There are one shorter (3.16 Å) and one longer (3.64 Å) Dy–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Dy and one Ni atom. The Ni–Ni bond length is 2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Dy and one Ni atom. The Ni–Ni bond length is 2.42 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Dy atoms. In the second Ga site, Ga is bonded in a cuboctahedral geometry to twelve Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGa2Ni by Materials Project

DyNiGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to three equivalent Ni and ten equivalent Ga atoms. There are one shorter (2.82 Å) and two longer (3.01 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.94–3.26 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Ga atoms. There are two shorter (2.51 Å) and four longer (2.52 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Dy, three equivalent Ni, and two equivalent Ga atoms. There are one shorter (2.58 Å) and one longer (2.90 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(GaNi)5 by Materials Project

Dy2(NiGa)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.32 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.10 Å. There are a spread of Dy–Ga bond distances ranging from 3.10–3.34 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.03–3.11 Å. There are a spread of Dy–Ga bond distances ranging from 3.08–3.29 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni and eleven Ga atoms. There are a spread of Dy–Ni bond distances ranging from 3.04–3.09 Å. There are a spread of Dy–Ga bond distances ranging from 3.11–3.33 Å. In the fifth Dy site, Dy is bonded in a distorted hexagonal planar geometry to eight Ni and ten Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.77–3.29 Å. There are a spread of Dy–Ga bond distances ranging from 3.21–3.37 Å. In the sixth Dy site, Dy is bonded in a 6-coordinate geometry to ten Ni and eight Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.79–3.33 Å. There are a spread of Dy–Ga bond distances ranging from 3.14–3.36 Å. There are fifteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.52 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.48 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.50 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.46 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.42–2.52 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.41–2.50 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, two equivalent Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.40–2.45 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.43–2.50 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.51 Å. In the thirteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with three equivalent NiDy4Ga4Ni4 cuboctahedra, corners with three GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent GaDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.53–2.64 Å. In the fourteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share a cornercorner with one NiDy4Ga4Ni4 cuboctahedra, corners with five GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with five GaDy4Ga2Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.65 Å. In the fifteenth Ni site, Ni is bonded to four Dy, four Ni, and four Ga atoms to form distorted NiDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga2Ni6 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, and faces with three NiDy4Ga4Ni4 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.64 Å. There are fifteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.87 Å. In the second Ga site, Ga is bonded to four Dy, six Ni, and two equivalent Ga atoms to form distorted GaDy4Ga2Ni6 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with four GaDy4Ga4Ni4 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with six GaDy4Ga2Ni6 cuboctahedra. Both Ga–Ga bond lengths are 2.77 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the fourth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with six GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are two shorter (2.72 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent NiDy4Ga4Ni4 cuboctahedra, corners with eight GaDy4Ga2Ni6 cuboctahedra, faces with two equivalent NiDy4Ga4Ni4 cuboctahedra, and faces with seven GaDy4Ga2Ni6 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded to four Dy, four Ni, and four Ga atoms to form distorted GaDy4Ga4Ni4 cuboctahedra that share corners with two equivalent GaDy4Ga4Ni4 cuboctahedra, corners with four NiDy4Ga4Ni4 cuboctahedra, a faceface with one NiDy4Ga4Ni4 cuboctahedra, and faces with eight GaDy4Ga2Ni6 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, four Ni, and four Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms. In the fourteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, six Ni, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy, five Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga12Ni by Materials Project

Dy4NiGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with twelve equivalent DyGa12 cuboctahedra, edges with twelve equivalent GaDy4Ga8 cuboctahedra, faces with six equivalent DyGa12 cuboctahedra, faces with six equivalent GaDy4Ga8 cuboctahedra, and faces with two equivalent NiGa6 octahedra. There are six shorter (3.04 Å) and six longer (3.06 Å) Dy–Ga bond lengths. Ni is bonded to six equivalent Ga atoms to form NiGa6 octahedra that share corners with twenty-four equivalent GaDy4Ga8 cuboctahedra and faces with eight equivalent DyGa12 cuboctahedra. All Ni–Ga bond lengths are 2.49 Å. There are two 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, corners with four equivalent NiGa6 octahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with six equivalent GaDy4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.81 Å) and four longer (3.04 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Dy, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaNi by Materials Project

DyNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 1-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Dy–Ni bond distances ranging from 2.77–3.17 Å. There are a spread of Dy–Ga bond distances ranging from 2.92–3.03 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.57 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Dy and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GaNi3)2 by Materials Project

Dy3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.76 Å) and four longer (3.01 Å) Dy–Ni bond lengths. All Dy–Ga bond lengths are 3.17 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.57 Å) and two longer (2.92 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.48 Å. Ga is bonded to six equivalent Dy and six equivalent Ni atoms to form a mixture of corner and face-sharing GaDy6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗