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DOE OSTI2020

Materials Data on Dy2Fe17CN by Materials Project

Dy2Fe17CN crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Dy is bonded in a distorted bent 120 degrees geometry to nine Fe, one C, and one N atom. There are a spread of Dy–Fe bond distances ranging from 3.04–3.34 Å. The Dy–C bond length is 2.52 Å. The Dy–N bond length is 2.44 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.77 Å. In the second Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.59 Å. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.56 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to three equivalent Dy and nine Fe atoms to form FeDy3Fe9 cuboctahedra that share corners with eleven FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, a faceface with one CDy2Fe4 octahedra, and a faceface with one NDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.60 Å. In the fifth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe9 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent NDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.45 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with four FeDy2Fe10 cuboctahedra, faces with eight FeDy3Fe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with fourteen FeDy3Fe9 cuboctahedra, edges with two equivalent FeDy3Fe9 cuboctahedra, faces with ten FeDy3Fe9 cuboctahedra, faces with two equivalent CDy2Fe4 octahedra, and faces with two equivalent NDy2Fe4 octahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. The Fe–Fe bond length is 2.49 Å. The Fe–N bond length is 1.89 Å. In the tenth Fe site, Fe is bonded to two equivalent Dy and ten Fe atoms to form distorted FeDy2Fe10 cuboctahedra that share corners with eight FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, corners with two equivalent NDy2Fe4 octahedra, edges with three FeDy2Fe10 cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, an edgeedge with one NDy2Fe4 octahedra, and faces with nine FeDy3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–29°. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent NDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. N is bonded to two equivalent Dy and four Fe atoms to form NDy2Fe4 octahedra that share corners with ten FeDy3Fe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with two equivalent FeDy2Fe10 cuboctahedra, and faces with six FeDy2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyThFe14B by Materials Project

ThDyFe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to one Th, two equivalent Dy, sixteen Fe, and one B atom. The Th–Th bond length is 3.57 Å. Both Th–Dy bond lengths are 3.79 Å. There are a spread of Th–Fe bond distances ranging from 3.05–3.36 Å. The Th–B bond length is 2.88 Å. Dy is bonded in a 10-coordinate geometry to two equivalent Th, sixteen Fe, and two equivalent B atoms. There are a spread of Dy–Fe bond distances ranging from 2.98–3.23 Å. Both Dy–B bond lengths are 3.22 Å. There are six inequivalent Fe sites. In the first 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 (2.50 Å) and two longer (2.75 Å) Fe–Fe bond lengths. Both Fe–B bond lengths are 2.05 Å. In the second Fe site, Fe is bonded in a distorted q6 geometry to one Th, one Dy, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.37–2.65 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Th, one Dy, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.65–2.75 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to one Th, one Dy, seven Fe, and one B atom. There are one shorter (2.55 Å) and one longer (2.58 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to two equivalent Th, two equivalent Dy, and eight Fe atoms to form FeDy2Th2Fe8 cuboctahedra that share corners with twelve FeDy2Th2Fe8 cuboctahedra and faces with four equivalent FeDyTh2Fe9 cuboctahedra. In the sixth Fe site, Fe is bonded to two equivalent Th, one Dy, and nine Fe atoms to form distorted FeDyTh2Fe9 cuboctahedra that share corners with eight FeDy2Th2Fe8 cuboctahedra, an edgeedge with one FeDyTh2Fe9 cuboctahedra, and faces with four FeDy2Th2Fe8 cuboctahedra. The Fe–Fe bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to one Th, two equivalent Dy, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Zr by Materials Project

Dy3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.45 Å) Dy–Dy bond lengths. All Dy–Zr bond lengths are 3.44 Å. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Zr atoms to form DyDy8Zr4 cuboctahedra that share corners with four equivalent DyDy8Zr4 cuboctahedra, corners with eight equivalent ZrDy12 cuboctahedra, edges with twenty-four DyDy8Zr4 cuboctahedra, faces with six equivalent ZrDy12 cuboctahedra, and faces with twelve DyDy8Zr4 cuboctahedra. All Dy–Zr bond lengths are 3.45 Å. Zr is bonded to twelve Dy atoms to form ZrDy12 cuboctahedra that share corners with four equivalent ZrDy12 cuboctahedra, corners with eight equivalent DyDy8Zr4 cuboctahedra, edges with eight equivalent ZrDy12 cuboctahedra, edges with sixteen equivalent DyDy8Zr4 cuboctahedra, faces with four equivalent ZrDy12 cuboctahedra, and faces with fourteen DyDy8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy12Ge5S28 by Materials Project

Dy12Ge5S28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.77–2.96 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 2.70–2.96 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 2.70–2.96 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.74–2.97 Å. In the fifth 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 2.71–2.99 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–2.98 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.68–3.08 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.16 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.78–3.16 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.08 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.79–3.15 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Dy–S bond distances ranging from 2.69–3.07 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.18–2.26 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.24 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.19–2.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. In the fifth Ge4+ site, Ge4+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Ge–S bond distances ranging from 2.41–2.49 Å. There are twenty-eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three Dy3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Dy3+ and one Ge4+ atom. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the nineteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Dy3+ and one Ge4+ atom. In the twenty-eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMnSn2 by Materials Project

DyMnSn2 crystallizes in the orthorhombic Pbam 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 eight Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.10–3.36 Å. In the second Dy site, Dy is bonded to seven Sn atoms to form a mixture of distorted edge and corner-sharing DySn7 pentagonal bipyramids. There are a spread of Dy–Sn bond distances ranging from 3.06–3.31 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.90 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.81–2.88 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to six Dy and two equivalent Mn atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Mn atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to five Dy and four Mn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, three Mn, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(GeRh)2 by Materials Project

Dy3(RhGe)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to four equivalent Rh and five Ge atoms. There are two shorter (3.03 Å) and two longer (3.07 Å) Dy–Rh bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.01–3.31 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to four equivalent Rh and five Ge atoms. There are a spread of Dy–Rh bond distances ranging from 2.91–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.00–3.36 Å. Rh is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.54–2.62 Å. 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 Rh atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to eight Dy and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si2O7 by Materials Project

Dy2Si2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Dy3+ sites. In the first 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 2.26–2.63 Å. In the second 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 2.23–2.71 Å. In the third 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 2.29–2.77 Å. In the fourth 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 2.28–2.77 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.77 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with seven SiO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.22–2.42 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 2.21–2.42 Å. In the ninth 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 2.29–2.56 Å. In the tenth 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 2.28–2.59 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 2.24–2.49 Å. In the twelfth 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 2.23–2.65 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.62–1.73 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent DyO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.74 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Dy3+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Dy3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmDy3 by Materials Project

Dy3Pm is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to eight Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.55–3.65 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. In the second Dy site, Dy is bonded to eight equivalent Dy and four equivalent Pm atoms to form DyPm4Dy8 cuboctahedra that share corners with four equivalent PmDy12 cuboctahedra, corners with fourteen DyPm4Dy8 cuboctahedra, edges with six equivalent PmDy12 cuboctahedra, edges with twelve equivalent DyPm4Dy8 cuboctahedra, faces with four equivalent PmDy12 cuboctahedra, and faces with sixteen DyPm4Dy8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Dy–Pm bond lengths. Pm is bonded to twelve Dy atoms to form PmDy12 cuboctahedra that share corners with six equivalent PmDy12 cuboctahedra, corners with twelve equivalent DyPm4Dy8 cuboctahedra, edges with eighteen DyPm4Dy8 cuboctahedra, faces with eight equivalent PmDy12 cuboctahedra, and faces with twelve DyPm4Dy8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeTe2 by Materials Project

Dy6FeTe2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Dy–Fe bond length is 3.31 Å. All Dy–Te bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Te atoms. Both Dy–Fe bond lengths are 2.79 Å. Both Dy–Te bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Te is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3MnB7 by Materials Project

Dy3MnB7 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 10-coordinate geometry to ten B atoms. There are a spread of Dy–B bond distances ranging from 2.60–2.68 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to eleven B atoms. There are a spread of Dy–B bond distances ranging from 2.61–2.74 Å. Mn is bonded in a 10-coordinate geometry to ten B atoms. There are two shorter (2.26 Å) and eight longer (2.28 Å) Mn–B bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to four equivalent Dy, two equivalent Mn, and two equivalent B atoms. Both B–B bond lengths are 1.71 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Dy, two equivalent Mn, and three B atoms. There is one shorter (1.78 Å) and one longer (1.95 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four Dy, two equivalent Mn, and three B atoms. There is one shorter (1.80 Å) and one longer (1.90 Å) B–B bond length. In the fourth B site, B is bonded in a 9-coordinate geometry to six Dy and three B atoms. Both B–B bond lengths are 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuSn)4 by Materials Project

Dy3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Sn atoms to form distorted edge-sharing DySn6 octahedra. There are four shorter (3.04 Å) and two longer (3.18 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Dy–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.27 Å) Dy–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Dy, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuGe)4 by Materials Project

Dy3(CuGe)4 crystallizes in the orthorhombic Immm 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 six equivalent Cu and six Ge atoms. There are four shorter (2.99 Å) and two longer (3.07 Å) Dy–Cu bond lengths. There are two shorter (2.99 Å) and four longer (3.05 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded to six Ge atoms to form distorted edge-sharing DyGe6 octahedra. There are four shorter (2.93 Å) and two longer (3.01 Å) Dy–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Dy, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.52 Å. There are a spread of Cu–Ge bond distances ranging from 2.48–2.60 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ru2 by Materials Project

Dy5Ru2 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 in a 2-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.74–3.40 Å. In the second Dy site, Dy is bonded to four equivalent Ru atoms to form distorted edge-sharing DyRu4 tetrahedra. There are two shorter (2.89 Å) and two longer (2.95 Å) Dy–Ru bond lengths. In the third Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are a spread of Dy–Ru bond distances ranging from 2.83–3.04 Å. Ru is bonded in a 7-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeSb2 by Materials Project

FeDy6Sb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Dy–Fe bond lengths are 2.83 Å. Both Dy–Sb bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Dy–Fe bond length is 3.28 Å. All Dy–Sb bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Co17 by Materials Project

Dy2Co17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 2-coordinate geometry to twenty Co atoms. There are a spread of Dy–Co bond distances ranging from 2.90–3.14 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Dy–Co bond distances ranging from 2.95–3.25 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to two Dy and ten Co atoms to form a mixture of distorted edge, corner, and face-sharing CoDy2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy and ten Co atoms to form CoDy2Co10 cuboctahedra that share corners with twenty-two CoDy3Co9 cuboctahedra, edges with ten CoDy3Co9 cuboctahedra, and faces with eighteen CoDy2Co10 cuboctahedra. There are four shorter (2.40 Å) and two longer (2.55 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 2-coordinate geometry to one Dy and thirteen Co atoms. There are one shorter (2.31 Å) and three longer (2.61 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to three Dy and nine Co atoms to form distorted CoDy3Co9 cuboctahedra that share corners with twenty-three CoDy3Co9 cuboctahedra, edges with ten CoDy3Co9 cuboctahedra, and faces with twenty CoDy2Co10 cuboctahedra. Both Co–Co bond lengths are 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Zn17 by Materials Project

Dy2Zn17 crystallizes in the hexagonal P6_3/mmc 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 Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.14–3.46 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to twenty Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.09–3.40 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two Dy and ten Zn atoms to form distorted ZnDy2Zn10 cuboctahedra that share corners with twenty-four ZnDy2Zn10 cuboctahedra, edges with five ZnDy3Zn9 cuboctahedra, and faces with twenty-one ZnDy2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.98 Å. In the second Zn site, Zn is bonded to two equivalent Dy and ten Zn atoms to form ZnDy2Zn10 cuboctahedra that share corners with twenty-two ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with eighteen ZnDy2Zn10 cuboctahedra. There are four shorter (2.64 Å) and two longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to three Dy and nine Zn atoms to form distorted ZnDy3Zn9 cuboctahedra that share corners with twenty-three ZnDy3Zn9 cuboctahedra, edges with ten ZnDy3Zn9 cuboctahedra, and faces with twenty ZnDy2Zn10 cuboctahedra. There are two shorter (2.54 Å) and one longer (2.88 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Dy and thirteen Zn atoms. The Zn–Zn bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy14Ti10O41 by Materials Project

Dy14Ti10O41 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–80°. There are a spread of Dy–O bond distances ranging from 2.20–2.33 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 2.22–2.33 Å. In the third 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 2.12–2.39 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 2.23–2.75 Å. In the fifth 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 2.14–2.38 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.21–2.50 Å. In the seventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with four DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.75 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with two equivalent DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.21–2.64 Å. In the ninth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share an edgeedge with one DyO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.18–2.68 Å. In the tenth 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 2.23–2.65 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share edges with three DyO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.61 Å. There are seven inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one DyO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of Ti–O bond distances ranging from 1.91–2.23 Å. In the second 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 three DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–80°. There are a spread of Ti–O bond distances ranging from 1.94–2.10 Å. In the third 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 four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–76°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the fifth 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 DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.12 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted corner-sharing ODy2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form corner-sharing ODy3Ti tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the tenth O2- site, O2- is bonded to four Dy3+ atoms to form corner-sharing ODy4 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Dy3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and an edgeedge with one ODy4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with seven ODy2Ti2 tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra and edges with three ODy2Ti2 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy4 tetrahedra and an edgeedge with one ODy3Ti tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the twenty-fifth 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 three ODy2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy4 tetrahedra and edges with two ODy3Ti tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy4 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with two equivalent ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Ni2Sb by Materials Project

Dy5Ni2Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to three equivalent Ni and two equivalent Sb atoms to form distorted DyNi3Sb2 trigonal bipyramids that share corners with four equivalent DyNi4Sb2 octahedra, corners with twelve equivalent DyNi3Sb2 trigonal bipyramids, edges with seven equivalent DyNi3Sb2 trigonal bipyramids, faces with two equivalent DyNi4Sb2 octahedra, and a faceface with one DyNi3Sb2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–62°. There are two shorter (2.87 Å) and one longer (2.93 Å) Dy–Ni bond lengths. Both Dy–Sb bond lengths are 3.25 Å. In the second Dy site, Dy is bonded to four equivalent Ni and two equivalent Sb atoms to form distorted DyNi4Sb2 octahedra that share corners with six equivalent DyNi4Sb2 octahedra, corners with sixteen equivalent DyNi3Sb2 trigonal bipyramids, and faces with eight equivalent DyNi3Sb2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. All Dy–Ni bond lengths are 2.98 Å. Both Dy–Sb bond lengths are 3.35 Å. Ni is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗