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DOE OSTI2020

Materials Data on Dy3Si2Ni by Materials Project

Dy3NiSi2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and two longer (3.00 Å) Dy–Ni bond lengths. There are a spread of Dy–Si bond distances ranging from 2.96–3.03 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Si bond distances ranging from 2.98–3.17 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to two equivalent Ni and five Si atoms. Both Dy–Ni bond lengths are 2.82 Å. There are a spread of Dy–Si bond distances ranging from 2.95–3.61 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ni–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiPd2 by Materials Project

Dy3Pd2Ni crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to five Pd and two equivalent Ni atoms. There are a spread of Dy–Pd bond distances ranging from 2.91–3.04 Å. Both Dy–Ni bond lengths are 2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Pd and one Ni atom. There are a spread of Dy–Pd bond distances ranging from 2.87–3.01 Å. The Dy–Ni bond length is 2.92 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pd and four equivalent Ni atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Dy–Pd bond lengths. There are a spread of Dy–Ni bond distances ranging from 2.91–2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. Both Pd–Ni bond lengths are 2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5P12Ir19 by Materials Project

Dy5Ir19P12 crystallizes in the trigonal P31m 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 nine Ir and six equivalent P atoms. There are six shorter (3.11 Å) and three longer (3.21 Å) Dy–Ir bond lengths. All Dy–P bond lengths are 2.98 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to ten Ir and six P atoms. There are a spread of Dy–Ir bond distances ranging from 3.08–3.41 Å. There are a spread of Dy–P bond distances ranging from 2.96–3.05 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent P atoms. All Ir–P bond lengths are 2.26 Å. In the second Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–Ir bond distances ranging from 2.83–2.93 Å. There are a spread of Ir–P bond distances ranging from 2.27–2.62 Å. In the third Ir site, Ir is bonded in a distorted single-bond geometry to eight Ir and five P atoms. There are one shorter (3.01 Å) and three longer (3.02 Å) Ir–Ir bond lengths. There are a spread of Ir–P bond distances ranging from 2.28–2.87 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to two equivalent Dy, six Ir, and four P atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Ir bond lengths. There are two shorter (2.37 Å) and two longer (2.41 Å) Ir–P bond lengths. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three Dy, five Ir, and four P atoms. There are a spread of Ir–P bond distances ranging from 2.37–2.45 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ir atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Dy and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sn5Rh3 by Materials Project

Dy2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Dy–Rh bond lengths are 3.28 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.20 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.14–3.38 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3NiGe2 by Materials Project

Dy3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Ge bond distances ranging from 2.98–3.19 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Dy–Ni bond lengths are 2.80 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.62 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Dy–Ni bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.99–3.08 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al5Fe12 by Materials Project

Dy2Fe12Al5 crystallizes in the orthorhombic Cmcm 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 eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.89–3.29 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twelve Fe and eight Al atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.19 Å. There are a spread of Dy–Al bond distances ranging from 2.95–3.24 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.55 Å. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Dy, six Fe, and three Al atoms. There are two shorter (2.54 Å) and two longer (2.56 Å) Fe–Fe bond lengths. There are two shorter (2.49 Å) and one longer (2.69 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are one shorter (2.54 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, six Fe, and four Al atoms. There are two shorter (2.52 Å) and two longer (2.94 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to one Dy, nine Fe, and four Al atoms. There are one shorter (2.45 Å) and three longer (2.62 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Dy, eight Fe, and two equivalent Al atoms. In the third Al site, Al is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted face-sharing AlDy2Al2Fe8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4In(NiGe2)2 by Materials Project

Dy4In(NiGe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to three equivalent Ni, two equivalent In, and five Ge atoms. There are one shorter (2.98 Å) and two longer (3.31 Å) Dy–Ni bond lengths. Both Dy–In bond lengths are 3.35 Å. There are a spread of Dy–Ge bond distances ranging from 2.92–3.08 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Ni, two equivalent In, and seven Ge atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Dy–Ni bond lengths. Both Dy–In bond lengths are 3.41 Å. There are a spread of Dy–Ge bond distances ranging from 2.97–3.29 Å. Ni is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.39–2.57 Å. In is bonded to eight Dy and four Ge atoms to form face-sharing InDy8Ge4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.14 Å) In–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, one Ni, one In, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Bi3 by Materials Project

Dy5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to five Bi atoms to form distorted DyBi5 trigonal bipyramids that share corners with six equivalent DyBi6 octahedra, corners with four equivalent DyBi5 square pyramids, edges with two equivalent DyBi6 octahedra, an edgeedge with one DyBi5 square pyramid, edges with two equivalent DyBi5 trigonal bipyramids, and a faceface with one DyBi5 square pyramid. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Dy–Bi bond distances ranging from 3.14–3.38 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Dy–Bi bond distances ranging from 3.11–3.51 Å. In the third Dy site, Dy is bonded to five Bi atoms to form distorted DyBi5 square pyramids that share corners with five equivalent DyBi6 octahedra, corners with four equivalent DyBi5 trigonal bipyramids, an edgeedge with one DyBi6 octahedra, edges with two equivalent DyBi5 square pyramids, an edgeedge with one DyBi5 trigonal bipyramid, a faceface with one DyBi6 octahedra, and a faceface with one DyBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Dy–Bi bond distances ranging from 3.19–3.26 Å. In the fourth Dy site, Dy is bonded to six Bi atoms to form distorted DyBi6 octahedra that share corners with five equivalent DyBi5 square pyramids, corners with six equivalent DyBi5 trigonal bipyramids, an edgeedge with one DyBi5 square pyramid, edges with two equivalent DyBi5 trigonal bipyramids, faces with two equivalent DyBi6 octahedra, and a faceface with one DyBi5 square pyramid. There are a spread of Dy–Bi bond distances ranging from 3.13–3.45 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4InRh by Materials Project

Dy4RhIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 2.82 Å. Both Dy–In bond lengths are 3.50 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Dy–Rh bond lengths are 3.48 Å. Both Dy–In bond lengths are 3.24 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent In atoms. All Dy–Rh bond lengths are 2.84 Å. All Dy–In bond lengths are 3.44 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms. In is bonded in a 12-coordinate geometry to nine Dy and three equivalent In atoms. All In–In bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdCo by Materials Project

Dy4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All Dy–Co bond lengths are 2.77 Å. All Dy–Cd bond lengths are 3.44 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 2.75 Å. Both Dy–Cd bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both Dy–Co bond lengths are 3.42 Å. Both Dy–Cd bond lengths are 3.23 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4CdRh by Materials Project

Dy4RhCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent Cd atoms. Both Dy–Rh bond lengths are 3.49 Å. Both Dy–Cd bond lengths are 3.27 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Rh and three equivalent Cd atoms. All Dy–Rh bond lengths are 2.82 Å. All Dy–Cd bond lengths are 3.42 Å. In the third Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent Cd atoms. Both Dy–Rh bond lengths are 2.82 Å. Both Dy–Cd bond lengths are 3.49 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms. Cd is bonded to nine Dy and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdDy9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe14C by Materials Project

Dy2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first 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 2.99–3.35 Å. The Dy–C bond length is 2.82 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 2.96–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to two Dy, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.99 Å. In the second Fe site, Fe is bonded to two Dy and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.36–2.61 Å. In the third Fe site, Fe is bonded to three Dy and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeDy3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. The Fe–Fe bond length is 2.79 Å. In the fifth Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of distorted face and corner-sharing FeDy4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a water-like geometry to two equivalent Dy, four Fe, and two equivalent C atoms. Both Fe–C bond lengths are 2.02 Å. C is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(In2Ni)2 by Materials Project

Dy5Ni2In4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Dy–Ni bond lengths are 2.76 Å. There are a spread of Dy–In bond distances ranging from 3.16–3.41 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. There are two shorter (2.91 Å) and two longer (2.92 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.24–3.35 Å. In the third Dy site, Dy is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.20 Å) and four longer (3.33 Å) Dy–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Dy and three In atoms. There are a spread of Ni–In bond distances ranging from 2.84–3.28 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to eight Dy, one Ni, and one In atom. The In–In bond length is 3.27 Å. In the second In site, In is bonded in a 11-coordinate geometry to eight Dy, two equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy14(PbS8)3 by Materials Project

Dy14(PbS8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.66–3.21 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.65–3.30 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.76–3.07 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–2.97 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to one Pb2+ and seven S2- atoms. The Dy–Pb bond length is 3.18 Å. There are a spread of Dy–S bond distances ranging from 2.74–3.23 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.71–3.18 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.14 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.19 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.47–3.28 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.72–3.13 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.37–3.20 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.35–3.17 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Dy–S bond distances ranging from 2.44–3.17 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Dy–S bond distances ranging from 2.42–3.18 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one Dy3+ and eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.56–3.66 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.50–3.32 Å. In the third Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Pb–S bond distances ranging from 2.49–2.96 Å. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Dy3+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the fifteenth S2- site, S2- is bonded in a 3-coordinate geometry to five Dy3+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a distorted bent 150 degrees geometry to three Dy3+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Pb2+ atom. In the twenty-second S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and two Pb2+ atoms. In the twenty-third S2- site, S2- is bonded in a 2-coordinate geometry to three Dy3+ and two Pb2+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy10Ti6O27 by Materials Project

Dy10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO7 hexagonal pyramid, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.63 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.72 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–O bond distances ranging from 2.22–2.50 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.56 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.19–2.35 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.34 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.38 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.63 Å. In the twelfth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO8 hexagonal bipyramid, corners with two equivalent TiO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.65 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.64 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.93 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.43 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, and edges with two equivalent ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with three ODy4 tetrahedra and edges with five ODy3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra, an edgeedge with one ODy3Ti tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with six ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with five ODy2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with two equivalent ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2CuGe6 by Materials Project

Dy2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are eight shorter (2.99 Å) and two longer (3.13 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Cu and ten Ge atoms. All Dy–Cu bond lengths are 3.10 Å. There are a spread of Dy–Ge bond distances ranging from 3.10–3.38 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.87 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. All Ge–Ge bond lengths are 2.88 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Dy, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Dy and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Dy, two equivalent Cu, and five Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al17 by Materials Project

Dy2Al17 crystallizes in the orthorhombic Cmcm 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 eighteen Al atoms. There are a spread of Dy–Al bond distances ranging from 3.27–3.63 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to twenty Al atoms. There are a spread of Dy–Al bond distances ranging from 3.11–3.52 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Dy and thirteen Al atoms. There are a spread of Al–Al bond distances ranging from 2.65–3.14 Å. In the second Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.68–2.78 Å. In the third Al site, Al is bonded to two equivalent Dy and ten Al atoms to form AlDy2Al10 cuboctahedra that share corners with fourteen AlDy2Al10 cuboctahedra, edges with six AlDy3Al9 cuboctahedra, and faces with ten AlDy2Al10 cuboctahedra. There are four shorter (2.69 Å) and four longer (2.78 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.93 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.97 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two Dy and ten Al atoms. There are two shorter (2.75 Å) and two longer (2.82 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra. Both Al–Al bond lengths are 2.71 Å. In the eighth Al site, Al is bonded to three Dy and nine Al atoms to form a mixture of distorted corner, edge, and face-sharing AlDy3Al9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe17C3 by Materials Project

Dy2Fe17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the second Dy site, Dy is bonded in a distorted trigonal planar geometry to eight Fe and three equivalent C atoms. There are two shorter (2.99 Å) and six longer (3.25 Å) Dy–Fe bond lengths. All Dy–C bond lengths are 2.51 Å. In the third Dy site, Dy is bonded in a trigonal planar geometry to three equivalent C atoms. All Dy–C bond lengths are 2.48 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with four equivalent FeDy2Fe10 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, faces with six equivalent FeDy2Fe10 cuboctahedra, and faces with four equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Fe–Fe bond distances ranging from 2.48–2.65 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. Both Fe–Fe bond lengths are 2.73 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are one shorter (2.38 Å) and three longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a single-bond geometry to three Fe and one C atom. The Fe–C bond length is 1.92 Å. C is bonded to two Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with two equivalent FeDy2Fe10 cuboctahedra, corners with four equivalent CDy2Fe4 octahedra, and faces with four equivalent FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.

36 MATERIALS SCIENCE↗