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DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

Materials Data on Dy11S16 by Materials Project

Dy11S16 crystallizes in the orthorhombic P2_12_12 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 eight S atoms. There are a spread of Dy–S bond distances ranging from 2.73–3.17 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.77–3.14 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.02 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the fifth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.15 Å. In the sixth Dy site, Dy is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Dy–S bond distances ranging from 2.75–3.03 Å. There are eight inequivalent S sites. In the first S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with ten SDy6 octahedra, corners with three SDy5 square pyramids, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. In the second S site, S is bonded to five Dy atoms to form SDy5 trigonal bipyramids that share corners with eight SDy6 octahedra, corners with four SDy5 square pyramids, a cornercorner with one SDy5 trigonal bipyramid, edges with three SDy6 octahedra, edges with two SDy5 square pyramids, edges with three SDy5 trigonal bipyramids, and faces with two SDy6 octahedra. The corner-sharing octahedra tilt angles range from 23–53°. In the third S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with six SDy6 octahedra, corners with three SDy5 square pyramids, corners with six SDy5 trigonal bipyramids, edges with two SDy6 octahedra, edges with two equivalent SDy5 square pyramids, edges with two equivalent SDy5 trigonal bipyramids, faces with four SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 21–47°. In the fourth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with two SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, an edgeedge with one SDy5 square pyramid, edges with two equivalent SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and faces with three SDy5 square pyramids. The corner-sharing octahedra tilt angles range from 19–52°. In the fifth S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with seven SDy6 octahedra, corners with six SDy5 square pyramids, corners with three SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, and faces with three SDy6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. In the sixth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with eight SDy6 octahedra, corners with five SDy5 square pyramids, corners with two SDy5 trigonal bipyramids, edges with four SDy6 octahedra, an edgeedge with one SDy5 square pyramid, an edgeedge with one SDy5 trigonal bipyramid, faces with two equivalent SDy6 octahedra, a faceface with one SDy5 square pyramid, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–50°. In the seventh S site, S is bonded to five Dy atoms to form distorted SDy5 square pyramids that share corners with eight SDy6 octahedra, corners with four equivalent SDy5 square pyramids, corners with four SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two SDy5 trigonal bipyramids, faces with two SDy6 octahedra, and a faceface with one SDy5 square pyramid. The corner-sharing octahedra tilt angles range from 12–55°. In the eighth S site, S is bonded to six Dy atoms to form distorted SDy6 octahedra that share corners with five SDy6 octahedra, corners with five SDy5 square pyramids, corners with five SDy5 trigonal bipyramids, edges with three SDy6 octahedra, edges with two equivalent SDy5 square pyramids, an edgeedge with one SDy5 trigonal bipyramid, faces with three SDy6 octahedra, and faces with two SDy5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ge4 by Materials Project

Dy3Ge4 crystallizes in the triclinic P1 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 eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.13 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the fourth Dy site, Dy is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.98–3.13 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.91–3.19 Å. In the sixth Dy site, Dy is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.90–3.19 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two Ge atoms. There are one shorter (2.62 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 seven Dy and two Ge atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.89 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Ge atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.93 Å) and one longer (2.95 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. In the seventh Ge site, Ge is bonded in a distorted square co-planar geometry to four Dy and four Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6H40N8O49 by Materials Project

Dy6N8H32O45(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four water molecules and one Dy6N8H32O45 cluster. In the Dy6N8H32O45 cluster, there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.64 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.32–2.57 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.56 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.25–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are sixteen inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twenty-three inequivalent O sites. In the first O site, O is bonded in an octahedral geometry to six Dy atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Dy and one H atom. In the third O site, O is bonded in a distorted single-bond geometry to three Dy and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Dy and one H atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Dy and one H atom. In the sixth O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a water-like geometry to one Dy and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Dy and one N atom. In the fourteenth O site, O is bonded in a single-bond geometry to one N atom. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Dy and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one N atom. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Dy and one N atom. In the twentieth O site, O is bonded in a single-bond geometry to one N atom. In the twenty-first O site, O is bonded in a single-bond geometry to one N atom. In the twenty-second O site, O is bonded in a single-bond geometry to one N atom. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one N and one H atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCO4 by Materials Project

DyCO4 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.54 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.33–2.60 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.56 Å. There are six inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Dy and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Dy and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Dy and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Dy and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the fifteenth O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyCd6 by Materials Project

DyCd6 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 11-coordinate geometry to seventeen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.29–3.65 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Dy–Cd bond distances ranging from 3.28–3.66 Å. In the third 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 3.27–3.61 Å. There are seventeen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.74–3.11 Å. In the second Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.99–3.14 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to three Dy and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.91–3.04 Å. In the fourth Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Dy and nine Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.06–3.49 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.14 Å. In the sixth Cd site, Cd is bonded in a 11-coordinate geometry to three Dy and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.07 Å. In the seventh Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.84–3.36 Å. In the eighth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.82–3.15 Å. In the ninth Cd site, Cd is bonded in a 8-coordinate geometry to one Dy and seven Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.72–3.00 Å. In the tenth Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.22 Å. In the eleventh Cd site, Cd is bonded to three Dy and nine Cd atoms to form a mixture of edge and face-sharing CdDy3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.85–3.20 Å. In the twelfth Cd site, Cd is bonded to two equivalent Dy and ten Cd atoms to form distorted CdDy2Cd10 cuboctahedra that share corners with two equivalent CdDy2Cd10 cuboctahedra, an edgeedge with one CdDy2Cd10 cuboctahedra, and faces with six CdDy3Cd9 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.39 Å) Cd–Cd bond lengths. In the thirteenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms. The Cd–Cd bond length is 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 2.96 Å. In the fifteenth Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Dy and ten Cd atoms. In the sixteenth Cd site, Cd is bonded in a 11-coordinate geometry to two equivalent Dy and nine Cd atoms. The Cd–Cd bond length is 3.02 Å. In the seventeenth Cd site, Cd is bonded in a 10-coordinate geometry to three Dy and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Zn5Ge6 by Materials Project

Dy4Zn5Ge6 crystallizes in the orthorhombic Cmc2_1 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 three Zn and seven Ge atoms. There are one shorter (3.10 Å) and two longer (3.24 Å) Dy–Zn bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.00–3.18 Å. In the second Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.89–2.98 Å. In the third Dy site, Dy is bonded to six Ge atoms to form a mixture of distorted edge and corner-sharing DyGe6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Dy–Ge bond distances ranging from 2.94–3.04 Å. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to five Zn and seven Ge atoms. There are a spread of Dy–Zn bond distances ranging from 3.00–3.12 Å. There are a spread of Dy–Ge bond distances ranging from 3.03–3.46 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.56–2.73 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.52–2.72 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.53–2.72 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to two Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.66 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Dy and four Ge atoms. There are a spread of Zn–Ge bond distances ranging from 2.55–2.60 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Dy, one Zn, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the third Ge site, Ge is bonded to three Dy and four Zn atoms to form distorted edge-sharing GeDy3Zn4 pentagonal bipyramids. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two Zn, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to four Dy and five Zn atoms. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to four Dy and four Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Se11 by Materials Project

Dy6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.98–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.03 Å. In the fourth Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.00 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.13 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.13 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.25 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–2.99 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–2.93 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.08 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.25 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.20 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–2.95 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.03 Å. In the seventeenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.18 Å. In the eighteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.00 Å. In the nineteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twentieth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twenty-first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.12 Å. In the twenty-second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.04 Å. In the twenty-third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.01 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.05 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.55 Å. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.84 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.85 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.53 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(Ni2B)5 by Materials Project

Dy2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Dy–Ni bond distances ranging from 2.80–3.16 Å. There are a spread of Dy–B bond distances ranging from 2.72–3.03 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Dy–Ni bond distances ranging from 2.76–3.34 Å. There are two shorter (2.74 Å) and one longer (2.86 Å) Dy–B bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.96–2.06 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.14 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.10 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 1.92–2.19 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Dy and four B atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.15 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Dy and four B atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Dy and three B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Dy and two B atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.73 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Dy, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom. The B–B bond length is 1.90 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Dy and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Dy, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe12P7 by Materials Project

Dy2Fe12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Fe and six P atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.15 Å. All Dy–P bond lengths are 2.86 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to nine Fe and six P atoms. There are six shorter (2.96 Å) and three longer (3.08 Å) Dy–Fe bond lengths. All Dy–P bond lengths are 2.82 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.29 Å. In the second Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.25–2.28 Å. In the third Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the fourth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the fifth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the sixth Fe site, Fe is bonded to one Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDyP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the seventh Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the eighth Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.31 Å) Fe–P bond lengths. In the ninth Fe site, Fe is bonded to three Dy and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeDy3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.31 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. In the eleventh Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.54 Å. In the twelfth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.53 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Fe atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Co7 by Materials Project

Dy12Co7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Dy–Co bond distances ranging from 2.76–2.96 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Dy–Co bond distances ranging from 2.80–3.04 Å. In the third Dy site, Dy is bonded to four Co atoms to form distorted corner-sharing DyCo4 tetrahedra. There are a spread of Dy–Co bond distances ranging from 2.71–3.00 Å. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.81–3.39 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.74–3.12 Å. In the sixth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.89–3.09 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Dy atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to seven Dy and one Co atom. The Co–Co bond length is 2.31 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. In the fourth Co site, Co is bonded in a 8-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗