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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↗

Materials Data on Dy5Mg by Materials Project

MgDy5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Dy atoms to form MgDy12 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with six equivalent MgDy12 cuboctahedra, edges with twelve DyDy10Mg2 cuboctahedra, and faces with twenty DyDy10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.54 Å) Mg–Dy bond lengths. There are nine inequivalent Dy sites. In the first Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the second Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the third Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.54 Å. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are one shorter (3.42 Å) and one longer (3.49 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the sixth Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. There are one shorter (3.49 Å) and three longer (3.54 Å) Dy–Dy bond lengths. In the seventh Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. The Dy–Dy bond length is 3.42 Å. In the eighth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. Both Dy–Mg bond lengths are 3.44 Å. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the ninth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are two shorter (3.51 Å) and one longer (3.61 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on Dy6Ga19Pt3 by Materials Project

Dy6Pt3Ga19 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to fourteen Ga atoms to form distorted DyGa14 cuboctahedra that share corners with two equivalent GaDy4Ga6Pt2 cuboctahedra, an edgeedge with one GaDy4Ga4Pt4 cuboctahedra, a faceface with one GaDy4Ga6Pt2 cuboctahedra, and faces with two equivalent DyGa14 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.10–3.59 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted DyGa12 cuboctahedra that share edges with two GaDy4Ga6Pt2 cuboctahedra and faces with two equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.09–3.26 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.10–3.37 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.49 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to one Pt and thirteen Ga atoms. The Dy–Pt bond length is 3.03 Å. There are a spread of Dy–Ga bond distances ranging from 3.01–3.50 Å. In the sixth Dy site, Dy is bonded in a 2-coordinate geometry to two Pt and twelve Ga atoms. There are one shorter (3.03 Å) and one longer (3.04 Å) Dy–Pt bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.09–3.44 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.91 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.93 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to two Dy and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.53–2.94 Å. There are nineteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.70 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.85 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.73 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.85 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the seventh Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–2.70 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to four Dy, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.71 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.48 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.49 Å. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.47 Å. In the thirteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fourteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the fifteenth Ga site, Ga is bonded in a 9-coordinate geometry to four Dy and five Ga atoms. The Ga–Ga bond length is 2.58 Å. In the sixteenth Ga site, Ga is bonded in a 1-coordinate geometry to four Dy, one Pt, and four Ga atoms. In the seventeenth Ga site, Ga is bonded to four Dy, two equivalent Pt, and six Ga atoms to form distorted GaDy4Ga6Pt2 cuboctahedra that share corners with two equivalent DyGa14 cuboctahedra, an edgeedge with one DyGa12 cuboctahedra, a faceface with one DyGa14 cuboctahedra, and faces with two equivalent GaDy4Ga6Pt2 cuboctahedra. Both Ga–Ga bond lengths are 3.01 Å. In the eighteenth Ga site, Ga is bonded to four Dy, four Pt, and four Ga atoms to form GaDy4Ga4Pt4 cuboctahedra that share edges with two DyGa14 cuboctahedra and faces with two equivalent GaDy4Ga4Pt4 cuboctahedra. In the nineteenth Ga site, Ga is bonded in a 12-coordinate geometry to four Dy and eight Ga atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy13Mg7Co4 by Materials Project

Mg7Dy13Co4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Dy atoms to form MgDy9Mg3 cuboctahedra that share corners with three equivalent MgDy7Mg5 cuboctahedra, edges with three equivalent MgDy8Mg2Co2 cuboctahedra, and faces with nine MgDy7Mg5 cuboctahedra. All Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–Dy bond distances ranging from 3.24–3.50 Å. In the second Mg site, Mg is bonded to five Mg and seven Dy atoms to form a mixture of corner and face-sharing MgDy7Mg5 cuboctahedra. There are two shorter (3.11 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Dy bond distances ranging from 3.19–3.48 Å. In the third Mg site, Mg is bonded to two equivalent Mg, eight Dy, and two Co atoms to form distorted MgDy8Mg2Co2 cuboctahedra that share corners with two equivalent MgDy7Mg5 cuboctahedra, an edgeedge with one MgDy9Mg3 cuboctahedra, and faces with ten MgDy7Mg5 cuboctahedra. There are a spread of Mg–Dy bond distances ranging from 3.39–3.54 Å. There are one shorter (3.40 Å) and one longer (3.43 Å) Mg–Co bond lengths. There are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two Co atoms. Both Dy–Dy bond lengths are 3.55 Å. There are one shorter (2.68 Å) and one longer (2.72 Å) Dy–Co bond lengths. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to four Mg, two equivalent Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.57 Å. Both Dy–Co bond lengths are 2.74 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Co atoms. All Dy–Dy bond lengths are 3.42 Å. All Dy–Co bond lengths are 2.76 Å. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to five Mg, one Dy, and three Co atoms. The Dy–Dy bond length is 3.45 Å. There are one shorter (2.72 Å) and two longer (2.80 Å) Dy–Co bond lengths. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Mg, eight Dy, and two equivalent Co atoms. Both Dy–Dy bond lengths are 3.60 Å. Both Dy–Co bond lengths are 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to three equivalent Mg and six Dy atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to one Mg and eight Dy atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy3(Ga2Cu)2 by Materials Project

Dy3(CuGa2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to five Cu and seven Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.99–3.21 Å. There are a spread of Dy–Ga bond distances ranging from 3.00–3.24 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are a spread of Dy–Cu bond distances ranging from 2.98–3.24 Å. There are a spread of Dy–Ga bond distances ranging from 3.02–3.20 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.12 Å) and two longer (3.22 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.00–3.21 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Cu and six Ga atoms. There are a spread of Dy–Cu bond distances ranging from 3.00–3.20 Å. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. In the fifth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.22 Å. In the sixth Dy site, Dy is bonded in a 12-coordinate geometry to three Cu and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.04 Å) Dy–Cu bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.04–3.23 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. The Cu–Cu bond length is 2.60 Å. There are two shorter (2.52 Å) and one longer (2.79 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.51–2.79 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.52–2.80 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Cu–Ga bond lengths. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. There are two shorter (2.59 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. The Ga–Ga bond length is 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, three Cu, and one Ga atom. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗

Materials Data on NdDy by Materials Project

DyNd crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with twelve NdNd9Dy3 cuboctahedra, edges with six equivalent NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with eight NdNd9Dy3 cuboctahedra, and faces with twelve DyNd3Dy9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.63 Å) Dy–Dy bond lengths. All Dy–Nd bond lengths are 3.62 Å. In the second Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd6Dy6 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the third Dy site, Dy is bonded to nine Dy and three equivalent Nd atoms to form DyNd3Dy9 cuboctahedra that share corners with three equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. All Dy–Nd bond lengths are 3.66 Å. In the fourth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd3Dy9 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. In the fifth Dy site, Dy is bonded to six equivalent Dy and six Nd atoms to form DyNd6Dy6 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with twelve DyNd6Dy6 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with thirteen NdNd9Dy3 cuboctahedra. All Dy–Dy bond lengths are 3.63 Å. There are three shorter (3.58 Å) and three longer (3.61 Å) Dy–Nd bond lengths. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with six equivalent DyNd6Dy6 cuboctahedra, edges with fifteen NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. There are six shorter (3.63 Å) and three longer (3.71 Å) Nd–Nd bond lengths. In the second Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd6Dy6 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd6Dy6 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the third Nd site, Nd is bonded to three equivalent Dy and nine Nd atoms to form NdNd9Dy3 cuboctahedra that share corners with six equivalent NdNd9Dy3 cuboctahedra, corners with nine DyNd6Dy6 cuboctahedra, edges with nine DyNd3Dy9 cuboctahedra, edges with twelve NdNd9Dy3 cuboctahedra, faces with seven DyNd3Dy9 cuboctahedra, and faces with twelve NdNd9Dy3 cuboctahedra. All Nd–Nd bond lengths are 3.63 Å. In the fourth Nd site, Nd is bonded to six Dy and six equivalent Nd atoms to form NdNd6Dy6 cuboctahedra that share corners with six equivalent DyNd3Dy9 cuboctahedra, corners with nine NdNd9Dy3 cuboctahedra, edges with nine NdNd9Dy3 cuboctahedra, edges with twelve DyNd3Dy9 cuboctahedra, faces with six equivalent NdNd6Dy6 cuboctahedra, and faces with thirteen DyNd3Dy9 cuboctahedra. All Nd–Dy bond lengths are 3.66 Å. All Nd–Nd bond lengths are 3.63 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy20In40Rh19 by Materials Project

Dy20Rh19In40 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Rh and eight In atoms. All Dy–Rh bond lengths are 2.98 Å. There are a spread of Dy–In bond distances ranging from 3.28–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh and eight In atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–In bond distances ranging from 3.34–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and five In atoms. Both Dy–Rh bond lengths are 2.91 Å. There are a spread of Dy–In bond distances ranging from 3.12–3.42 Å. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Rh and seven In atoms. Both Dy–Rh bond lengths are 2.93 Å. There are a spread of Dy–In bond distances ranging from 3.13–3.46 Å. In the fifth Dy site, Dy is bonded in a 3-coordinate geometry to four Rh and ten In atoms. There are a spread of Dy–Rh bond distances ranging from 3.06–3.62 Å. There are a spread of Dy–In bond distances ranging from 3.18–3.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–3.00 Å. In the second Rh site, Rh is bonded in a 10-coordinate geometry to three Dy and six In atoms. There are a spread of Rh–In bond distances ranging from 2.73–2.99 Å. In the third Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.72 Å) and four longer (2.90 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a distorted hexagonal bipyramidal geometry to eight In atoms. There are four shorter (2.70 Å) and four longer (2.91 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to five Dy and five In atoms. There are a spread of Rh–In bond distances ranging from 2.83–2.86 Å. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.74 Å) and four longer (2.90 Å) Rh–In bond lengths. There are nine inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Rh atoms. In the third In site, In is bonded in a 2-coordinate geometry to five Dy, three Rh, and five In atoms. There are a spread of In–In bond distances ranging from 3.23–3.32 Å. In the fourth In site, In is bonded in a 7-coordinate geometry to five Dy, three Rh, and five In atoms. There are one shorter (3.22 Å) and two longer (3.32 Å) In–In bond lengths. In the fifth In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the sixth In site, In is bonded in a 3-coordinate geometry to six Dy and three Rh atoms. In the seventh In site, In is bonded in a 11-coordinate geometry to four Dy, three Rh, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Dy, two Rh, and one In atom. In the ninth In site, In is bonded in a 3-coordinate geometry to two equivalent Dy, three Rh, and one In atom.

36 MATERIALS SCIENCE↗

Materials Data on Dy5Cl11 by Materials Project

Dy5Cl11 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.65–3.05 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.63–2.97 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.09 Å. In the fifth Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted edge and corner-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.68–2.86 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.00 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to four Dy atoms to form a mixture of edge and corner-sharing ClDy4 tetrahedra. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Dy atoms. In the third Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the fourth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the fifth Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the sixth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three Dy atoms. In the seventh Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms. In the eighth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted edge and corner-sharing ClDy4 tetrahedra. In the ninth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the tenth Cl site, Cl is bonded in a bent 120 degrees geometry to two Dy atoms. In the eleventh Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the twelfth Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Dy atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy11Cd45 by Materials Project

Dy11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.14–3.40 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.17–3.81 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.37 Å) Dy–Cd bond lengths. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.26–3.53 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.15–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.79–3.17 Å. In the fourth Cd site, Cd is bonded in a 8-coordinate geometry to four Dy and four Cd atoms. There are two shorter (2.89 Å) and two longer (3.04 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Dy and eight Cd atoms to form a mixture of distorted face, edge, and corner-sharing CdDy4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.29 Å. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Dy and eight Cd atoms. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Dy and eight Cd atoms. There are one shorter (3.02 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. The Cd–Cd bond length is 3.02 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Dy and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Cd–Dy bond lengths. There are a spread of Cd–Cd bond distances ranging from 3.07–3.25 Å. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Dy and four Cd atoms. In the thirteenth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Dy and four equivalent Cd atoms. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Dy and seven Cd atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy3(Al2Fe)2 by Materials Project

Dy3(FeAl2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, four Fe, and eight Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.28–3.37 Å. There are a spread of Dy–Fe bond distances ranging from 3.16–3.25 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.25 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, five Fe, and seven Al atoms. The Dy–Dy bond length is 3.24 Å. There are a spread of Dy–Fe bond distances ranging from 3.08–3.23 Å. There are a spread of Dy–Al bond distances ranging from 3.09–3.24 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to four Dy, three equivalent Fe, and nine Al atoms. There are a spread of Dy–Dy bond distances ranging from 3.31–3.33 Å. There are a spread of Dy–Fe bond distances ranging from 3.19–3.21 Å. There are a spread of Dy–Al bond distances ranging from 3.13–3.22 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, faces with four equivalent FeDy6Al4Fe2 cuboctahedra, and faces with fourteen AlDy6Al4Fe2 cuboctahedra. Both Fe–Fe bond lengths are 2.70 Å. There are two shorter (2.65 Å) and two longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded to six Dy and six Al atoms to form FeDy6Al6 cuboctahedra that share corners with eight FeDy6Al4Fe2 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with six FeDy6Al4Fe2 cuboctahedra, a faceface with one FeDy6Al4Fe2 cuboctahedra, and faces with seventeen AlDy6Al4Fe2 cuboctahedra. There are a spread of Fe–Al bond distances ranging from 2.69–2.74 Å. In the third Fe site, Fe is bonded to six Dy, two equivalent Fe, and four Al atoms to form FeDy6Al4Fe2 cuboctahedra that share corners with eight FeDy6Al6 cuboctahedra, corners with ten AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.73 Å) Fe–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form distorted AlDy6Al4Fe2 cuboctahedra that share corners with five FeDy6Al4Fe2 cuboctahedra, corners with thirteen AlDy6Al4Fe2 cuboctahedra, edges with two equivalent FeDy6Al4Fe2 cuboctahedra, edges with four equivalent AlDy6Al4Fe2 cuboctahedra, faces with six FeDy6Al4Fe2 cuboctahedra, and faces with twelve AlDy6Al3Fe3 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.79 Å. In the second Al site, Al is bonded to six Dy, three Fe, and three Al atoms to form distorted AlDy6Al3Fe3 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al3Fe3 cuboctahedra, faces with nine FeDy6Al4Fe2 cuboctahedra, and faces with nine AlDy6Al4Fe2 cuboctahedra. There are one shorter (2.71 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded to six equivalent Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six equivalent AlDy6Al4Fe2 cuboctahedra, faces with six equivalent FeDy6Al6 cuboctahedra, and faces with twelve AlDy6Al4Fe2 cuboctahedra. Both Al–Al bond lengths are 2.75 Å. In the fourth Al site, Al is bonded to six Dy, four Fe, and two equivalent Al atoms to form AlDy6Al2Fe4 cuboctahedra that share corners with four equivalent FeDy6Al6 cuboctahedra, corners with fourteen AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with eight AlDy6Al4Fe2 cuboctahedra, and faces with ten FeDy6Al4Fe2 cuboctahedra. In the fifth Al site, Al is bonded to six Dy, two equivalent Fe, and four Al atoms to form AlDy6Al4Fe2 cuboctahedra that share corners with six FeDy6Al4Fe2 cuboctahedra, corners with twelve AlDy6Al4Fe2 cuboctahedra, edges with six AlDy6Al2Fe4 cuboctahedra, faces with seven FeDy6Al4Fe2 cuboctahedra, and faces with eleven AlDy6Al4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗

Materials Data on Dy4Fe28BC by Materials Project

Dy4Fe28BC crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.20 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Dy–Fe bond distances ranging from 3.04–3.36 Å. The Dy–B bond length is 2.85 Å. In the fourth Dy site, Dy is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.00–3.36 Å. The Dy–C bond length is 2.84 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.75 Å. In the second Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.77 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Dy, four Fe, and two equivalent C atoms. Both Fe–Fe bond lengths are 2.78 Å. Both Fe–C bond lengths are 2.02 Å. In the fourth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.75 Å. Both Fe–B bond lengths are 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to two Dy and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. In the sixth Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.63 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are two shorter (2.72 Å) and two longer (2.73 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.06 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to two Dy, seven Fe, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–C bond length is 2.00 Å. In the eleventh Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. In the twelfth Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of distorted corner and face-sharing FeDy4Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy14Ag51 by Materials Project

Dy14Ag51 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.12–3.42 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.10–3.36 Å. In the third Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.11–3.63 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to fourteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 2.99–3.41 Å. In the fifth Dy site, Dy is bonded in a 6-coordinate geometry to fifteen Ag atoms. There are a spread of Dy–Ag bond distances ranging from 3.13–3.32 Å. There are thirteen inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.11 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.82–3.10 Å. In the third Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.76–2.93 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.09 Å. In the fifth Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.81–3.07 Å. In the sixth Ag site, Ag is bonded in a 12-coordinate geometry to four Dy and eight Ag atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Ag–Ag bond lengths. In the seventh Ag site, Ag is bonded in a 11-coordinate geometry to four Dy and seven Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.85–2.93 Å. In the eighth Ag site, Ag is bonded to four Dy and eight Ag atoms to form a mixture of face and edge-sharing AgDy4Ag8 cuboctahedra. In the ninth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the tenth Ag site, Ag is bonded in a 11-coordinate geometry to three equivalent Dy and eight Ag atoms. Both Ag–Ag bond lengths are 2.81 Å. In the eleventh Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the twelfth Ag site, Ag is bonded in a 10-coordinate geometry to three equivalent Dy and seven Ag atoms. In the thirteenth Ag site, Ag is bonded in a 1-coordinate geometry to four Dy and six Ag atoms. Both Ag–Ag bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy29Y3O48 by Materials Project

Dy29Y3O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eleventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twelfth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the thirteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the sixteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the seventeenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eighteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the nineteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twentieth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. The O–Dy bond length is 2.30 Å. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ODy3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the twelfth O2- site, O2-

36 MATERIALS SCIENCE↗

Materials Data on Dy11Ge18 by Materials Project

Dy11Ge18 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.92–3.48 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.96–3.43 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.44 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.43 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.24 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.40 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–2.64 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.60 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.63 Å. In the eighth Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and two Ge atoms. The Ge–Ge bond length is 2.63 Å. In the ninth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.

36 MATERIALS SCIENCE↗

Materials Data on Dy4Fe29Si5 by Materials Project

Dy4Fe29Si5 crystallizes in the triclinic P-1 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 seventeen Fe and two Si atoms. There are a spread of Dy–Fe bond distances ranging from 2.86–3.26 Å. There are one shorter (3.07 Å) and one longer (3.34 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Dy–Fe bond distances ranging from 2.88–3.32 Å. The Dy–Si bond length is 3.06 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.36 Å) and one longer (2.61 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with nine FeDy2Fe8Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.58 Å. The Fe–Si bond length is 2.54 Å. In the third Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with sixteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe7Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.38–2.56 Å. The Fe–Si bond length is 2.55 Å. In the fourth Fe site, Fe is bonded to three Dy, seven Fe, and two Si atoms to form distorted FeDy3Fe7Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.58 Å. There are one shorter (2.37 Å) and one longer (2.60 Å) Fe–Si bond lengths. In the fifth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form FeDy3Fe8Si cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy2Fe8Si2 cuboctahedra, and faces with eleven FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.62 Å. The Fe–Si bond length is 2.58 Å. In the sixth Fe site, Fe is bonded to three Dy, eight Fe, and one Si atom to form distorted FeDy3Fe8Si cuboctahedra that share corners with fifteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.61 Å. The Fe–Si bond length is 2.49 Å. In the seventh Fe site, Fe is bonded in a 11-coordinate geometry to two equivalent Dy, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.44–3.06 Å. In the eighth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the ninth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.54 Å. There are one shorter (2.84 Å) and one longer (2.86 Å) Fe–Si bond lengths. In the tenth Fe site, Fe is bonded in a 11-coordinate geometry to two Dy, seven Fe, and three Si atoms. There are one shorter (2.46 Å) and one longer (2.57 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.43–3.05 Å. In the eleventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with twelve FeDy2Fe8Si2 cuboctahedra, edges with five FeDy3Fe8Si cuboctahedra, and faces with twelve FeDy3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.73 Å. In the twelfth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Si atoms. There are one shorter (2.44 Å) and one longer (2.45 Å) Fe–Fe bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Si bond lengths. In the thirteenth Fe site, Fe is bonded to two Dy, eight Fe, and two Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with seven FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.55 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy2Fe8Si2 cuboctahedra, edges with eight FeDy3Fe8Si cuboctahedra, and faces with ten FeDy2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with fourteen FeDy3Fe8Si cuboctahedra, edges with six FeDy3Fe7Si2 cuboctahedra, and faces with ten FeDy3Fe7Si2 cuboctahedra. Both Fe–Si bond lengths are 2.47 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Si atoms to form distorted FeDy2Fe8Si2 cuboctahedra that share corners with sixteen FeDy3Fe7Si2 cuboctahedra, edges with six FeDy3Fe8Si cuboctahedra, and faces with ten FeDy3Fe8Si cuboctahedra. Both Fe–Si bond lengths are 2.56 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.75 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to one Dy, eleven Fe, and two Si atoms. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Dy, twelve Fe, and one Si atom. The Si–Si bond length is 2.51 Å.

36 MATERIALS SCIENCE↗

Materials Data on Dy5Mg by Materials Project

MgDy5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten Dy atoms. There are a spread of Mg–Dy bond distances ranging from 3.45–3.57 Å. There are five inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Dy atoms to form DyDy12 cuboctahedra that share corners with eighteen DyDy12 cuboctahedra, edges with ten DyDy10Mg2 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.46–3.59 Å. In the second Dy site, Dy is bonded to four equivalent Mg and eight Dy atoms to form a mixture of face, edge, and corner-sharing DyDy8Mg4 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.46–3.57 Å. In the third Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form a mixture of face, edge, and corner-sharing DyDy10Mg2 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.57 Å) Dy–Dy bond lengths. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with twelve DyDy10Mg2 cuboctahedra, edges with fifteen DyDy12 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. There are two shorter (3.56 Å) and two longer (3.57 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with twelve DyDy10Mg2 cuboctahedra, edges with fifteen DyDy8Mg4 cuboctahedra, and faces with eighteen DyDy12 cuboctahedra. Both Dy–Dy bond lengths are 3.57 Å.

36 MATERIALS SCIENCE↗