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DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the monoclinic C2/m 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 six Sn atoms. There are two shorter (3.57 Å) and four longer (3.58 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.62 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.63 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoDy2Sn4 octahedra, and edges with two equivalent CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoDy2Sn4 octahedra, and edges with two CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoDy2Sn4 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Dy, three Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Dy and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ir2 by Materials Project

Dy3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Ir bond lengths. In the third Dy site, Dy is bonded to six Ir atoms to form distorted DyIr6 octahedra that share an edgeedge with one DyIr6 octahedra and an edgeedge with one DyIr4 tetrahedra. There are a spread of Dy–Ir bond distances ranging from 2.86–3.23 Å. In the fourth Dy site, Dy is bonded to four equivalent Ir atoms to form edge-sharing DyIr4 tetrahedra. All Dy–Ir bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of Dy–Ir bond distances ranging from 2.78–3.45 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11(In3Si2)2 by Materials Project

Dy11Si4In6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent In and three Si atoms. There are two shorter (3.37 Å) and two longer (3.43 Å) Dy–In bond lengths. There are a spread of Dy–Si bond distances ranging from 3.07–3.18 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) Dy–In bond lengths. All Dy–Si bond lengths are 2.98 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.30 Å) and two longer (3.45 Å) Dy–In bond lengths. There are two shorter (2.82 Å) and two longer (3.31 Å) Dy–Si bond lengths. In the fourth Dy site, Dy is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.34 Å) and four longer (3.44 Å) Dy–In bond lengths. The Dy–Si bond length is 3.49 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Dy and two In atoms. There are one shorter (2.93 Å) and one longer (3.04 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Dy and four In atoms. Both In–In bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Dy atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Co7B3 by Materials Project

Dy2Co7B3 crystallizes in the hexagonal P6/mmm 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 Dy, twelve Co, and six equivalent B atoms. The Dy–Dy bond length is 3.07 Å. There are six shorter (2.85 Å) and six longer (2.96 Å) Dy–Co bond lengths. All Dy–B bond lengths are 2.90 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Co, and six equivalent B atoms. All Dy–Co bond lengths are 2.91 Å. All Dy–B bond lengths are 2.89 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Dy–Co bond lengths are 2.89 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted square co-planar geometry to four Dy and four B atoms. All Co–B bond lengths are 2.07 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Dy, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Si17 by Materials Project

Dy10Si17 crystallizes in the orthorhombic Imm2 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 eleven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.95–3.36 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Dy–Si bond distances ranging from 2.91–3.31 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Dy–Si bond distances ranging from 2.92–3.25 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Dy and two equivalent Si atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to six Dy and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Y5O24 by Materials Project

Dy11Y5O24 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Dy11Y5O24 sheet oriented in the (1, 1, -1) direction. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Y3+ and four O2- atoms. The Dy–Y bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.09–2.52 Å. In the second Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to one Dy3+, one Y3+, and eight O2- atoms. The Dy–Dy bond length is 2.35 Å. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 2.31–2.76 Å. In the third Dy3+ site, Dy3+ is bonded in a hexagonal planar geometry to six O2- atoms. 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 one Dy3+ and six O2- atoms. The Dy–Dy bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 1.98–2.36 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to one Y3+ and six O2- atoms. The Dy–Y bond length is 2.35 Å. There are a spread of Dy–O bond distances ranging from 1.91–2.65 Å. In the seventh 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 2.17–2.47 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.68–2.62 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. The Dy–Dy bond length is 2.45 Å. There are a spread of Dy–O bond distances ranging from 2.23–2.72 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Dy–O bond distances ranging from 1.71–2.49 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to one Dy3+ and four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.51 Å. There are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.48 Å. In the second Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.72–2.49 Å. In the third Y3+ site, Y3+ is bonded in a 10-coordinate geometry to three Dy3+ and seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.48 Å. In the fifth Y3+ site, Y3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 1.69–2.62 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Dy3+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and one O2- atom. The O–O bond length is 2.12 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.45 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. There are one shorter (2.18 Å) and one longer (2.56 Å) O–O bond lengths. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Y3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.56 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. The O–O bond length is 2.18 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and three O2- atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) O–O bond lengths. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and two Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Dy3+ and one Y3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Dy3+ and three O2- atoms. The O–O bond length is 2.44 Å. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+, one Y3+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, one Y3+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+, one Y3+, and three O2- atoms. The O–O bond length is 2.12 Å. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+, two Y3+, and one O2- atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one O2- atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeDy4S7 by Materials Project

Dy4CeS7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven S atoms to form distorted DyS7 pentagonal bipyramids that share corners with four DyS6 octahedra, corners with four equivalent CeS6 octahedra, an edgeedge with one CeS6 octahedra, edges with three equivalent DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–65°. There are a spread of Dy–S bond distances ranging from 2.74–2.94 Å. In the second Dy site, Dy is bonded to seven S atoms to form distorted DyS7 pentagonal bipyramids that share corners with two equivalent CeS6 octahedra, corners with six DyS6 octahedra, edges with four DyS6 octahedra, edges with two equivalent DyS7 pentagonal bipyramids, and faces with two equivalent DyS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–69°. There are a spread of Dy–S bond distances ranging from 2.75–2.95 Å. In the third Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, a cornercorner with one CeS6 octahedra, corners with four DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, and edges with six DyS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Dy–S bond distances ranging from 2.68–2.77 Å. In the fourth Dy site, Dy is bonded to six S atoms to form DyS6 octahedra that share a cornercorner with one DyS6 octahedra, corners with two equivalent CeS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent DyS6 octahedra, edges with three equivalent CeS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Dy–S bond distances ranging from 2.68–2.86 Å. Ce is bonded to six S atoms to form CeS6 octahedra that share corners with three DyS6 octahedra, corners with six DyS7 pentagonal bipyramids, edges with two equivalent CeS6 octahedra, edges with three equivalent DyS6 octahedra, and an edgeedge with one DyS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of Ce–S bond distances ranging from 2.77–2.93 Å. There are seven inequivalent S sites. In the first S site, S is bonded to four Dy and one Ce atom to form SCeDy4 trigonal bipyramids that share corners with five SCeDy3 tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SDy4 tetrahedra, and edges with five SCeDy4 trigonal bipyramids. In the second S site, S is bonded to three Dy and two equivalent Ce atoms to form SCe2Dy3 trigonal bipyramids that share corners with five SCeDy3 tetrahedra, corners with four SDy5 trigonal bipyramids, an edgeedge with one SCeDy3 tetrahedra, and edges with five SCeDy4 trigonal bipyramids. In the third S site, S is bonded to five Dy atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SCeDy3 tetrahedra, corners with six SCeDy4 trigonal bipyramids, edges with three SCeDy3 tetrahedra, and edges with six SCe2Dy3 trigonal bipyramids. In the fourth S site, S is bonded to five Dy atoms to form distorted SDy5 trigonal bipyramids that share corners with four equivalent SDy4 tetrahedra, corners with six SCeDy4 trigonal bipyramids, edges with three SCeDy3 tetrahedra, and edges with six SCeDy4 trigonal bipyramids. In the fifth S site, S is bonded to three Dy and one Ce atom to form SCeDy3 tetrahedra that share corners with three SCeDy3 tetrahedra, corners with nine SCeDy4 trigonal bipyramids, and edges with four SCe2Dy3 trigonal bipyramids. In the sixth S site, S is bonded to four Dy atoms to form distorted SDy4 tetrahedra that share corners with three SCeDy3 tetrahedra, corners with nine SCeDy4 trigonal bipyramids, and edges with four SCeDy4 trigonal bipyramids. In the seventh S site, S is bonded in a rectangular see-saw-like geometry to two equivalent Dy and two equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgCo by Materials Project

MgDy4Co crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Dy bond distances ranging from 3.28–3.52 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Co atoms. All Dy–Dy bond lengths are 3.59 Å. Both Dy–Co bond lengths are 2.76 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Co atoms. There are two shorter (3.47 Å) and four longer (3.56 Å) Dy–Dy bond lengths. Both Dy–Co bond lengths are 3.46 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Co atoms. All Dy–Co bond lengths are 2.77 Å. Co is bonded in a 6-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5CoSb2 by Materials Project

Dy5CoSb2 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 one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. All Dy–Sb bond lengths are 3.15 Å. In the second Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 3.02 Å. All Dy–Sb bond lengths are 3.12 Å. In the third Dy site, Dy is bonded to one Co and four equivalent Sb atoms to form a mixture of distorted edge and corner-sharing DyCoSb4 trigonal bipyramids. The Dy–Co bond length is 2.70 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Dy–Sb bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Co and three equivalent Sb atoms. There are one shorter (2.74 Å) and one longer (2.85 Å) Dy–Co bond lengths. There are a spread of Dy–Sb bond distances ranging from 3.31–3.52 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TeIr)2 by Materials Project

Dy7Ir2Te2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Ir and one Te atom. There are two shorter (2.86 Å) and one longer (3.11 Å) Dy–Ir bond lengths. The Dy–Te bond length is 3.18 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Te atoms. Both Dy–Ir bond lengths are 2.89 Å. Both Dy–Te bond lengths are 3.21 Å. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (3.17 Å) and two longer (3.18 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Ir and three Te atoms. Both Dy–Ir bond lengths are 2.85 Å. There are one shorter (3.13 Å) and two longer (3.22 Å) Dy–Te bond lengths. Ir is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7In(CoGe3)4 by Materials Project

Dy7In(CoGe3)4 crystallizes in the tetragonal P4/m 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 two equivalent Co, two equivalent In, and seven Ge atoms. Both Dy–Co bond lengths are 3.05 Å. Both Dy–In bond lengths are 3.33 Å. There are a spread of Dy–Ge bond distances ranging from 2.95–3.08 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Dy–Co bond lengths are 3.35 Å. There are a spread of Dy–Ge bond distances ranging from 3.06–3.28 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Co and twelve Ge atoms. All Dy–Co bond lengths are 3.16 Å. There are eight shorter (3.00 Å) and four longer (3.20 Å) Dy–Ge bond lengths. Co is bonded in a 5-coordinate geometry to five Dy and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.34–2.46 Å. In is bonded to eight equivalent Dy and four equivalent Ge atoms to form face-sharing InDy8Ge4 cuboctahedra. All In–Ge bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to five Dy, two equivalent Co, and three Ge atoms. There are one shorter (2.59 Å) and two longer (2.96 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, one Co, one In, and one Ge atom. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Dy, two equivalent Co, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(In2Co)2 by Materials Project

Dy3(CoIn2)2 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 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.02–3.45 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.02–3.46 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.70 Å) and one longer (3.15 Å) Dy–Co bond lengths. There are a spread of Dy–In bond distances ranging from 3.01–3.46 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Dy and three In atoms. There are one shorter (3.23 Å) and two longer (3.24 Å) Co–In bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three Dy and six In atoms. All Co–In bond lengths are 2.75 Å. There are four inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three Dy and six In atoms. There are four shorter (3.34 Å) and two longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å. In the third In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å. In the fourth In site, In is bonded in a 2-coordinate geometry to six Dy, three Co, and four In atoms. Both In–In bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TePd)2 by Materials Project

Dy7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Dy–Pd bond lengths are 2.94 Å. Both Dy–Te bond lengths are 3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.22 Å) and one longer (3.28 Å) Dy–Te bond lengths. In the third Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Dy–Pd bond lengths are 2.90 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.87 Å) and one longer (3.21 Å) Dy–Pd bond lengths. The Dy–Te bond length is 3.20 Å. Pd is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5CoBi2 by Materials Project

Dy5CoBi2 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 one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 2.71 Å. There are two shorter (3.21 Å) and two longer (3.22 Å) Dy–Bi bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Co and four equivalent Bi atoms. The Dy–Co bond length is 2.70 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Dy–Bi bond lengths. In the third Dy site, Dy is bonded to one Co and four equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing DyCoBi4 trigonal bipyramids. The Dy–Co bond length is 3.05 Å. There are two shorter (3.16 Å) and two longer (3.19 Å) Dy–Bi bond lengths. In the fourth Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Co and three equivalent Bi atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Dy–Co bond lengths. There are a spread of Dy–Bi bond distances ranging from 3.37–3.60 Å. Co is bonded to seven Dy atoms to form distorted edge-sharing CoDy7 pentagonal bipyramids. Bi is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyP2(HO2)5 by Materials Project

(DyP2H5O9)2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one DyP2H5O9 framework. In the DyP2H5O9 framework, there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.57 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.26–2.57 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are ten 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 0.98 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 0.99 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 linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 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 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Dy and one P atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Dy and one P atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Dy and one P atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7(TePt)2 by Materials Project

Dy7(PtTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Pt and three Te atoms. Both Dy–Pt bond lengths are 2.88 Å. There are one shorter (3.13 Å) and two longer (3.21 Å) Dy–Te bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Pt and one Te atom. There are two shorter (2.87 Å) and one longer (3.18 Å) Dy–Pt bond lengths. The Dy–Te bond length is 3.19 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Te atoms. Both Dy–Pt bond lengths are 2.91 Å. Both Dy–Te bond lengths are 3.17 Å. In the fourth Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.21 Å) and one longer (3.26 Å) Dy–Te bond lengths. Pt is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy11Sn10 by Materials Project

Dy11Sn10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted face, edge, and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.08–3.46 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 2.94–3.59 Å. In the third Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.41–3.82 Å. In the fourth Dy site, Dy is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.07–3.28 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Dy atoms. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Dy and four Sn atoms. There are two shorter (3.02 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Dy atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to eight Dy and two Sn atoms. The Sn–Sn bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgRh by Materials Project

MgDy4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Dy bond distances ranging from 3.31–3.54 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Rh atoms. There are a spread of Dy–Dy bond distances ranging from 3.53–3.64 Å. Both Dy–Rh bond lengths are 3.52 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Rh atoms. All Dy–Rh bond lengths are 2.82 Å. In the third Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Rh atoms. Both Dy–Rh bond lengths are 2.82 Å. Rh is bonded in a 6-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗