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DOE OSTI2020

Materials Data on DyFe2Co2B by Materials Project

DyFe2Co2B crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Fe atoms. All Dy–Fe bond lengths are 2.92 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to four equivalent Fe, eight Co, and six B atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.89–2.93 Å. There are four shorter (2.91 Å) and two longer (2.94 Å) Dy–B bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, two Fe, and two B atoms. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.08 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.47 Å) Fe–Co bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. There are three shorter (2.44 Å) and one longer (2.48 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. In the third Co site, Co is bonded in a 2-coordinate geometry to two equivalent Dy, two Fe, and two B atoms. Both Co–B bond lengths are 2.07 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy, two equivalent Fe, and four Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6GaNi2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Co5Bi by Materials Project

Dy12Co5Bi 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 5-coordinate geometry to four Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.87–3.24 Å. The Dy–Bi bond length is 3.61 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are one shorter (2.67 Å) and two longer (2.84 Å) Dy–Co bond lengths. The Dy–Bi bond length is 3.43 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Bi atom. There are a spread of Dy–Co bond distances ranging from 2.67–3.35 Å. The Dy–Bi bond length is 3.39 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.35 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.20 Å. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight Dy atoms. Bi is bonded in a cuboctahedral geometry to twelve Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Cl13 by Materials Project

Dy6Cl13 is Baddeleyite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Cl atoms to form a mixture of distorted corner and edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.69–2.88 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.71–2.93 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.64–3.08 Å. There are seven inequivalent Cl sites. In the first Cl site, Cl is bonded in a 3-coordinate geometry to three Dy atoms. In the second Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms. In the third Cl site, Cl is bonded to four equivalent Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fourth Cl site, Cl is bonded to four Dy atoms to form a mixture of corner and edge-sharing ClDy4 tetrahedra. In the fifth Cl site, Cl is bonded in a trigonal planar geometry to three Dy atoms. In the sixth Cl site, Cl is bonded to four Dy atoms to form a mixture of distorted corner and edge-sharing ClDy4 trigonal pyramids. In the seventh Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe6Co8B by Materials Project

Dy2Fe6Co8B is beta Uranium-derived structured and 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 6-coordinate geometry to eight Fe and eight Co atoms. There are a spread of Dy–Fe bond distances ranging from 3.01–3.13 Å. There are a spread of Dy–Co bond distances ranging from 2.94–3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (2.99 Å) and two longer (3.33 Å) Dy–Fe bond lengths. There are a spread of Dy–Co bond distances ranging from 2.98–3.19 Å. The Dy–B bond length is 2.81 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Dy, four equivalent Fe, and four equivalent Co atoms to form distorted FeDy4Fe4Co4 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with eight equivalent CoDy3Fe3Co6 cuboctahedra, and faces with four equivalent CoDy3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. All Fe–Co bond lengths are 2.42 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Dy, four Co, and two equivalent B atoms. There are two shorter (2.43 Å) and two longer (2.71 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.05 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Dy, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.39–2.70 Å. The Fe–B bond length is 2.05 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Dy, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.74 Å. In the second Co site, Co is bonded to three Dy, three Fe, and six Co atoms to form distorted CoDy3Fe3Co6 cuboctahedra that share corners with four equivalent FeDy4Fe4Co4 cuboctahedra, corners with four equivalent CoDy3Fe3Co6 cuboctahedra, an edgeedge with one CoDy3Fe3Co6 cuboctahedra, faces with two equivalent FeDy4Fe4Co4 cuboctahedra, and faces with two equivalent CoDy3Fe3Co6 cuboctahedra. There are two shorter (2.33 Å) and one longer (2.41 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Dy, four Fe, and six Co atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to one Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6InCo2 by Materials Project

Dy6Co2In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.80 Å) and one longer (3.21 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.33 Å) Dy–In bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two In atoms. There are two shorter (2.91 Å) and one longer (3.22 Å) Dy–Co bond lengths. There are one shorter (3.23 Å) and one longer (3.64 Å) Dy–In bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one In atom. There are one shorter (2.74 Å) and two longer (2.86 Å) Dy–Co bond lengths. The Dy–In bond length is 3.42 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Co2Sn by Materials Project

Dy6Co2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two Co and two Sn atoms. There are one shorter (2.71 Å) and one longer (3.20 Å) Dy–Co bond lengths. There are one shorter (3.09 Å) and one longer (3.34 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three Co and two Sn atoms. There are two shorter (2.91 Å) and one longer (3.12 Å) Dy–Co bond lengths. There are one shorter (3.22 Å) and one longer (3.65 Å) Dy–Sn bond lengths. In the third Dy site, Dy is bonded in a 4-coordinate geometry to three Co and one Sn atom. There are one shorter (2.74 Å) and two longer (2.88 Å) Dy–Co bond lengths. The Dy–Sn bond length is 3.40 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to eight Dy atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. The Co–Co bond length is 2.24 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Dy atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Pmmn 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 six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.23 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.10 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.12 Å) and two longer (3.20 Å) Dy–Ge bond lengths. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.04 Å) Dy–Ge bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.55 Å) and one longer (2.58 Å) Pd–Ge bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.83 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3SOF5 by Materials Project

Dy3SOF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, two O2-, and five F1- atoms. Both Dy–S bond lengths are 2.88 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Dy–O bond lengths. There are a spread of Dy–F bond distances ranging from 2.33–2.43 Å. In the second Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.87 Å. The Dy–O bond length is 2.24 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.50 Å. In the third Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to two equivalent S2-, one O2-, and six F1- atoms. Both Dy–S bond lengths are 2.88 Å. The Dy–O bond length is 2.26 Å. There are a spread of Dy–F bond distances ranging from 2.28–2.45 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 3.00 Å. Both Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.45 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2- and seven F1- atoms. Both Dy–S bond lengths are 2.86 Å. There are a spread of Dy–F bond distances ranging from 2.30–2.39 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two equivalent S2-, two equivalent O2-, and five F1- atoms. Both Dy–S bond lengths are 2.99 Å. Both Dy–O bond lengths are 2.30 Å. There are a spread of Dy–F bond distances ranging from 2.29–2.53 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 12-coordinate geometry to six Dy3+, two O2-, and ten F1- atoms. There are one shorter (3.26 Å) and one longer (3.29 Å) S–O bond lengths. There are a spread of S–F bond distances ranging from 3.08–3.25 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Dy3+, four O2-, and eight F1- atoms. All S–O bond lengths are 3.09 Å. There are a spread of S–F bond distances ranging from 3.05–3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ and three S2- atoms to form ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ and three S2- atoms to form distorted ODy4S3 tetrahedra that share corners with three equivalent ODy4S3 tetrahedra, corners with seven FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, a faceface with one ODy4S3 tetrahedra, and faces with three FDy4S3 tetrahedra. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Dy3+ and one S2- atom. In the seventh F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four FDy4S3 tetrahedra, corners with six ODy4S3 tetrahedra, edges with six FDy4S3 tetrahedra, faces with two ODy4S3 tetrahedra, and faces with two equivalent FDy4S3 tetrahedra. In the eighth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the ninth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with two equivalent ODy4S3 tetrahedra, corners with eight FDy4S3 tetrahedra, edges with two equivalent ODy4S3 tetrahedra, edges with four FDy4S3 tetrahedra, faces with two equivalent ODy4S3 tetrahedra, and faces with two FDy4S3 tetrahedra. In the tenth F1- site, F1- is bonded to four Dy3+ and three S2- atoms to form distorted FDy4S3 tetrahedra that share corners with four ODy4S3 tetrahedra, corners with six FDy4S3 tetrahedra, edges with two equivalent FDy4S3 tetrahedra, edges with four ODy4S3 tetrahedra, and faces with four FDy4S3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Ge5Ir2)2 by Materials Project

Dy5(Ir2Ge5)2 crystallizes in the tetragonal P4/mbm 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 four equivalent Ir and twelve Ge atoms. All Dy–Ir bond lengths are 3.22 Å. There are eight shorter (2.99 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Ir and eight Ge atoms to form face-sharing DyGe8Ir4 cuboctahedra. All Dy–Ir bond lengths are 3.13 Å. There are a spread of Dy–Ge bond distances ranging from 2.94–3.09 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Dy–Ir bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.29–3.38 Å. Ir is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5(Ge5Rh2)2 by Materials Project

Dy5(Rh2Ge5)2 crystallizes in the tetragonal P4/mbm 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 four equivalent Rh and twelve Ge atoms. All Dy–Rh bond lengths are 3.23 Å. There are eight shorter (3.00 Å) and four longer (3.36 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to four equivalent Rh and eight Ge atoms to form face-sharing DyGe8Rh4 cuboctahedra. All Dy–Rh bond lengths are 3.12 Å. There are a spread of Dy–Ge bond distances ranging from 2.96–3.13 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Rh and ten Ge atoms. All Dy–Rh bond lengths are 3.34 Å. There are a spread of Dy–Ge bond distances ranging from 3.25–3.34 Å. Rh is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.45–2.58 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Dy, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe14B by Materials Project

Dy2Fe14B is beta Uranium-derived structured and 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 B atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.35 Å. The Dy–B bond length is 2.86 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. Both Dy–B bond lengths are 3.26 Å. There are six inequivalent Fe sites. In the first 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 2.36–2.63 Å. In the second Fe site, Fe is bonded to four Dy and eight Fe atoms to form a mixture of corner and face-sharing FeDy4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. In the third Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Dy, four Fe, and two equivalent B atoms. There are two shorter (2.49 Å) and two longer (2.74 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.07 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Dy and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.77 Å. In the fifth 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 2.60 Å. The Fe–B bond length is 2.06 Å. In the sixth Fe site, Fe is bonded to three Dy and nine Fe atoms to form distorted FeDy3Fe9 cuboctahedra that share corners with fourteen FeDy2Fe10 cuboctahedra, edges with three FeDy3Fe9 cuboctahedra, and faces with twelve FeDy2Fe10 cuboctahedra. The Fe–Fe bond length is 2.40 Å. B is bonded in a 6-coordinate geometry to three Dy and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second 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 2.11–2.40 Å. In the third Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 trigonal bipyramids that share corners with three DyO6 octahedra, corners with four TiO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Dy–O bond distances ranging from 2.06–2.24 Å. In the fourth 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 2.22–2.37 Å. In the fifth 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 2.23–2.58 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 2.17–2.91 Å. In the seventh 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 2.22–2.63 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent DyO5 trigonal bipyramids, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Dy–O bond distances ranging from 2.17–2.40 Å. In the ninth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the tenth 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 2.14–2.52 Å. In the eleventh 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 2.18–2.73 Å. In the twelfth 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 2.25–2.73 Å. In the thirteenth 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 2.17–2.85 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–O bond distances ranging from 2.24–2.50 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Dy–O bond distances ranging from 2.22–2.47 Å. In the sixteenth 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 2.23–2.70 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one DyO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Ti–O bond distances ranging from 1.85–2.32 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent DyO6 octahedra, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.16 Å. In the fourth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and a cornercorner with one DyO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.83–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.35 Å. In the sixth 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 DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with five TiO6 octahedra, corners with two DyO7 pentagonal bipyramids, and edges with two DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Ti–O bond distances ranging from 1.83–2.34 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. 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 four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra and edges with three ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of edge and corner-sharing ODy3Ti tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the twelfth 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 an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with seven ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sn11 by Materials Project

Dy5Sn11 is Zirconium Disilicide-like structured and 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 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.44 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.50 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of face and corner-sharing DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.13–3.39 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.13 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the sixth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga3Fe14 by Materials Project

Dy2Fe14Ga3 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 2.90–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Ga bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the second Fe site, Fe is bonded to three Dy, seven Fe, and two equivalent Ga atoms to form distorted FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdDyNi2 by Materials Project

DyGdNi2 crystallizes in the monoclinic Pm 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 seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.94 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.88–2.95 Å. There are three inequivalent Gd sites. In the first Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. In the second Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.87–2.95 Å. In the third Gd site, Gd is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Gd–Ni bond distances ranging from 2.88–2.95 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to five Dy, two equivalent Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Dy, one Gd, and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 9-coordinate geometry to one Dy, six Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Dy, four Gd, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.59 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to four Dy, three Gd, and two equivalent Ni atoms. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy, five Gd, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al2Fe15 by Materials Project

Dy2Fe15Al2 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 2.95–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eighteen Fe and two equivalent Al atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.21 Å. Both Dy–Al bond lengths are 2.95 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.64 Å. The Fe–Al bond length is 2.62 Å. In the second Fe site, Fe is bonded to three Dy, eight Fe, and one Al atom to form a mixture of distorted edge, face, and corner-sharing FeDy3AlFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.63 Å. The Fe–Al bond length is 2.62 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-two FeDy3AlFe8 cuboctahedra, edges with ten FeDy2Al2Fe8 cuboctahedra, and faces with eighteen FeDy3AlFe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.56 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing FeDy2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. Both Fe–Al bond lengths are 2.57 Å. In the fifth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the sixth Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.51 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.78 Å. In the seventh Fe site, Fe is bonded to two Dy, eight Fe, and two equivalent Al atoms to form distorted FeDy2Al2Fe8 cuboctahedra that share corners with twenty-four FeDy3AlFe8 cuboctahedra, edges with five FeDy2Al2Fe8 cuboctahedra, and faces with twenty-one FeDy3AlFe8 cuboctahedra. Both Fe–Al bond lengths are 2.78 Å. Al is bonded in a 3-coordinate geometry to one Dy, twelve Fe, and one Al atom. The Al–Al bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7C2I12O by Materials Project

Dy7C2OI12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.05–3.44 Å. In the second Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share an edgeedge with one DyCI5 octahedra and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.21 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.46 Å. In the third Dy3+ site, Dy3+ is bonded to two C+3.50- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, edges with two DyCI5 octahedra, an edgeedge with one DyC2I5 pentagonal bipyramid, and a faceface with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.52 Å) and one longer (2.53 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 3.04–3.47 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C+3.50- and five I1- atoms to form distorted DyCI5 octahedra that share corners with two DyC2I5 pentagonal bipyramids, an edgeedge with one DyCI5 octahedra, and edges with two DyC2I5 pentagonal bipyramids. The Dy–C bond length is 2.22 Å. There are a spread of Dy–I bond distances ranging from 2.96–3.35 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. Both Dy–C bond lengths are 2.50 Å. The Dy–O bond length is 2.27 Å. There are a spread of Dy–I bond distances ranging from 3.01–3.29 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to two C+3.50-, one O2-, and four I1- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Dy–C bond lengths. The Dy–O bond length is 2.26 Å. There are a spread of Dy–I bond distances ranging from 2.99–3.28 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent O2- and four I1- atoms. Both Dy–O bond lengths are 2.20 Å. There are a spread of Dy–I bond distances ranging from 3.22–3.30 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. In the second C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five Dy3+ and one C+3.50- atom. O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share a cornercorner with one IDy4 trigonal pyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one IDy4 trigonal pyramid. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the sixth I1- site, I1- is bonded to four Dy3+ atoms to form distorted IDy4 trigonal pyramids that share a cornercorner with one ODy4 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the tenth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Dy3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.

36 MATERIALS SCIENCE↗