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DOE OSTI2020

Materials Data on Dy5Pb3 by Materials Project

Dy5Pb3 crystallizes in the hexagonal P6_3/mcm 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 five equivalent Pb atoms. There are a spread of Dy–Pb bond distances ranging from 3.12–3.61 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Dy–Pb bond lengths are 3.25 Å. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Co by Materials Project

Dy3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Dy3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.66 Å) and one longer (2.75 Å) Dy–Co bond lengths. In the second Dy site, Dy is bonded in a 2-coordinate geometry to two equivalent Co atoms. There are one shorter (2.73 Å) and one longer (2.85 Å) Dy–Co bond lengths. Co is bonded in a 6-coordinate geometry to six Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ti2O7 by Materials Project

Dy2Ti2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one DyO6 octahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Dy–O bond distances ranging from 2.29–2.54 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 2.25–2.78 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.60 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.53 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one DyO8 hexagonal bipyramid, an edgeedge with one TiO6 octahedra, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.43 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Dy–O bond distances ranging from 2.19–2.24 Å. In the seventh Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.71 Å. In the eighth Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share corners with two equivalent TiO6 octahedra, edges with two equivalent DyO7 hexagonal pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Dy–O bond distances ranging from 2.19–2.65 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.44 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.38 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent TiO6 octahedra, and edges with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent DyO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 28–56°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with two TiO6 octahedra, a cornercorner with one DyO7 pentagonal bipyramid, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 24–53°. There are a spread of Ti–O bond distances ranging from 1.87–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent DyO8 hexagonal bipyramids, corners with two equivalent TiO6 octahedra, corners with two equivalent TiO6 pentagonal pyramids, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 55°. There are two shorter (1.96 Å) and four longer (2.08 Å) Ti–O bond lengths. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with seven ODy3Ti tetrahedra and a cornercorner with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy3Ti tetrahedra, corners with two equivalent ODy2Ti2 trigonal pyramids, and an edgeedge with one ODy3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Dy3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy2Ti2 tetrahedra and edges with four ODy3Ti tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy2Ti2 tetrahedra, corners with three equivalent ODy2Ti2 trigonal pyramids, and edges with three ODy3Ti tetrahedra. In the twelfth 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 thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. 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 3-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form ODy2Ti2 tetrahedra that share corners with seven ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. 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 to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra. In the twentieth O2- site, O2- is bonded to one Dy3+ and three Ti4+ atoms to form ODyTi3 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with two ODy2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyB2Rh3 by Materials Project

DyRh3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Rh, and six equivalent B atoms. Both Dy–Dy bond lengths are 3.13 Å. All Dy–Rh bond lengths are 3.14 Å. All Dy–B bond lengths are 3.14 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Rh–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyB2Ir3 by Materials Project

DyIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ir, and six equivalent B atoms. Both Dy–Dy bond lengths are 3.15 Å. All Dy–Ir bond lengths are 3.16 Å. All Dy–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Dy and four equivalent B atoms. All Ir–B bond lengths are 2.23 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyFeNi by Materials Project

DyFeNi is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, six equivalent Fe, and six equivalent Ni atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Dy–Dy bond lengths. There are four shorter (2.98 Å) and two longer (3.01 Å) Dy–Fe bond lengths. There are four shorter (2.84 Å) and two longer (3.11 Å) Dy–Ni bond lengths. Fe is bonded to six equivalent Dy, two equivalent Fe, and four equivalent Ni atoms to form FeDy6Fe2Ni4 cuboctahedra that share corners with eight equivalent NiDy6Fe4Ni2 cuboctahedra, corners with ten equivalent FeDy6Fe2Ni4 cuboctahedra, edges with six equivalent FeDy6Fe2Ni4 cuboctahedra, faces with six equivalent FeDy6Fe2Ni4 cuboctahedra, and faces with twelve equivalent NiDy6Fe4Ni2 cuboctahedra. Both Fe–Fe bond lengths are 2.38 Å. All Fe–Ni bond lengths are 2.56 Å. Ni is bonded to six equivalent Dy, four equivalent Fe, and two equivalent Ni atoms to form NiDy6Fe4Ni2 cuboctahedra that share corners with eight equivalent FeDy6Fe2Ni4 cuboctahedra, corners with ten equivalent NiDy6Fe4Ni2 cuboctahedra, edges with six equivalent NiDy6Fe4Ni2 cuboctahedra, faces with six equivalent NiDy6Fe4Ni2 cuboctahedra, and faces with twelve equivalent FeDy6Fe2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3DyAl8 by Materials Project

DyTb3Al8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Tb bond lengths. There are three shorter (3.26 Å) and nine longer (3.27 Å) Dy–Al bond lengths. There are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four Tb and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Tb–Tb bond lengths. All Tb–Al bond lengths are 3.27 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. All Tb–Al bond lengths are 3.27 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Dy, three equivalent Tb, and six Al atoms to form AlTb3Dy3Al6 cuboctahedra that share corners with eighteen AlTb6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. There are three shorter (2.78 Å) and three longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Tb and six Al atoms to form AlTb6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlTb6Al6 cuboctahedra, and faces with eighteen AlTb4Dy2Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded to two equivalent Dy, four Tb, and six Al atoms to form AlTb4Dy2Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å. In the fourth Al site, Al is bonded to one Dy, five Tb, and six Al atoms to form AlTb5DyAl6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb4Dy2Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTiFe11C by Materials Project

DyTiFe11C crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Dy is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent C atoms. The Dy–Ti bond length is 3.18 Å. There are a spread of Dy–Fe bond distances ranging from 3.07–3.30 Å. Both Dy–C bond lengths are 2.43 Å. Ti is bonded in a 1-coordinate geometry to one Dy and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.35–2.94 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are four shorter (2.46 Å) and two longer (2.63 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.90 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one C atom. There are four shorter (2.48 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.44–2.70 Å. The Fe–C bond length is 1.89 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, one Ti, and nine Fe atoms to form distorted FeDy2TiFe9 cuboctahedra that share corners with ten equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four equivalent FeDy2TiFe9 cuboctahedra, faces with six equivalent FeDy2TiFe9 cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.63 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.97 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Dy, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.42 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with eight equivalent FeDy2TiFe9 cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, and faces with eight equivalent FeDy2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(InSn)3 by Materials Project

Dy2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six In and six Sn atoms to form DyIn6Sn6 cuboctahedra that share corners with twelve equivalent DyIn6Sn6 cuboctahedra, edges with twelve InDy4In2Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with six equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with six SnDy4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Dy–In bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.29–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Dy, two equivalent In, and six Sn atoms to form distorted InDy4In2Sn6 cuboctahedra that share corners with twelve equivalent InDy4In2Sn6 cuboctahedra, edges with four equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are two shorter (3.30 Å) and four longer (3.31 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted InDy4In4Sn4 cuboctahedra that share corners with four equivalent InDy4In4Sn4 cuboctahedra, corners with eight equivalent SnDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with four equivalent SnDy4In4Sn4 cuboctahedra, corners with eight equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In8 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with eight SnDy4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight In atoms to form SnDy4In8 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In8 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with sixteen InDy4In2Sn6 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with four equivalent InDy4In2Sn6 cuboctahedra, and faces with ten SnDy4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Cu by Materials Project

Dy2CuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Cu, and nine equivalent Al atoms. There are one shorter (3.25 Å) and three longer (3.40 Å) Dy–Dy bond lengths. All Dy–Cu bond lengths are 3.25 Å. There are three shorter (3.19 Å) and six longer (3.22 Å) Dy–Al bond lengths. Cu is bonded to six equivalent Dy and six equivalent Al atoms to form CuDy6Al6 cuboctahedra that share corners with six equivalent CuDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Cu2 cuboctahedra, edges with six equivalent CuDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.72 Å. Al is bonded to six equivalent Dy, two equivalent Cu, and four equivalent Al atoms to form distorted AlDy6Al4Cu2 cuboctahedra that share corners with four equivalent CuDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Cu2 cuboctahedra, edges with six equivalent AlDy6Al4Cu2 cuboctahedra, faces with six equivalent CuDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Cu2 cuboctahedra. All Al–Al bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Pt by Materials Project

Dy2Pt is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Pt atoms to form a mixture of edge and corner-sharing DyPt4 tetrahedra. There are one shorter (2.90 Å) and three longer (2.95 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are one shorter (2.84 Å) and two longer (3.07 Å) Dy–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to seven Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Nb2S7O30 by Materials Project

Dy2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.28–2.46 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.47 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Dy and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Dy and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the eighth O site, O is bonded in a linear geometry to one Dy and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Dy and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs6Dy21S34Cl by Materials Project

Cs6Dy21S34Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.18 Å. The Cs–Cl bond length is 3.43 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of Cs–S bond distances ranging from 3.62–4.16 Å. The Cs–Cl bond length is 3.43 Å. There are eight inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six S2- atoms to form edge-sharing DyS6 octahedra. There are two shorter (2.73 Å) and four longer (2.74 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Dy–S bond distances ranging from 2.65–2.85 Å. In the third Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Dy–S bond distances ranging from 2.69–2.82 Å. In the fourth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Dy–S bond distances ranging from 2.72–2.80 Å. In the fifth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Dy–S bond distances ranging from 2.63–2.93 Å. In the sixth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Dy–S bond distances ranging from 2.71–2.80 Å. In the seventh Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are two shorter (2.75 Å) and four longer (2.78 Å) Dy–S bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Dy–S bond distances ranging from 2.68–2.78 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the third S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with four SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Dy3+ atoms. In the fifth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. In the sixth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with three SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cs1+ and three Dy3+ atoms. In the eighth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with five SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. In the ninth S2- site, S2- is bonded to one Cs1+ and four Dy3+ atoms to form distorted SCsDy4 trigonal bipyramids that share a cornercorner with one ClCs6 octahedra, a cornercorner with one SDy5 square pyramid, corners with four SCsDy4 trigonal bipyramids, and edges with five SCsDy4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. In the tenth S2- site, S2- is bonded to five Dy3+ atoms to form SDy5 square pyramids that share corners with six SCsDy4 trigonal bipyramids, an edgeedge with one SDy5 square pyramid, and edges with six SCsDy4 trigonal bipyramids. Cl1- is bonded to six Cs1+ atoms to form ClCs6 octahedra that share corners with twenty SCsDy4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Al3Co by Materials Project

Dy2CoAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Co, and nine equivalent Al atoms. There are one shorter (3.30 Å) and three longer (3.33 Å) Dy–Dy bond lengths. All Dy–Co bond lengths are 3.21 Å. There are three shorter (3.13 Å) and six longer (3.20 Å) Dy–Al bond lengths. Co is bonded to six equivalent Dy and six equivalent Al atoms to form CoDy6Al6 cuboctahedra that share corners with six equivalent CoDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent CoDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Co2 cuboctahedra. All Co–Al bond lengths are 2.69 Å. Al is bonded to six equivalent Dy, two equivalent Co, and four equivalent Al atoms to form AlDy6Al4Co2 cuboctahedra that share corners with four equivalent CoDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Co2 cuboctahedra, edges with six equivalent AlDy6Al4Co2 cuboctahedra, faces with six equivalent CoDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Co2 cuboctahedra. All Al–Al bond lengths are 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Co by Materials Project

Dy2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ru by Materials Project

Dy3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first 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 2.85–3.22 Å. In the second Dy site, Dy is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.75 Å) and one longer (2.79 Å) Dy–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to eight Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(Al3Os)4 by Materials Project

Dy3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Dy–Os bond lengths are 3.37 Å. There are a spread of Dy–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.60 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Dy and eight Al atoms. There are four shorter (2.56 Å) and four longer (2.68 Å) Os–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Dy and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Dy and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Dy and two equivalent Os atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyMg2 by Materials Project

Mg2Dy is Cubic Laves structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.02 Å. All Mg–Dy bond lengths are 3.53 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Dy atoms to form a mixture of face, edge, and corner-sharing MgDy6Mg6 cuboctahedra. All Mg–Mg bond lengths are 3.01 Å. There are two shorter (3.52 Å) and four longer (3.54 Å) Mg–Dy bond lengths. Dy is bonded in a 12-coordinate geometry to twelve Mg and four equivalent Dy atoms. There are three shorter (3.68 Å) and one longer (3.72 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗