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Materials Data on Dy5SbPd2 by Materials Project

Dy5Pd2Sb 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 four equivalent Pd and two equivalent Sb atoms to form distorted DySb2Pd4 octahedra that share corners with six equivalent DySb2Pd4 octahedra, corners with sixteen equivalent DySb2Pd3 trigonal bipyramids, and faces with eight equivalent DySb2Pd3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Pd bond lengths are 3.02 Å. Both Dy–Sb bond lengths are 3.41 Å. In the second Dy site, Dy is bonded to three equivalent Pd and two equivalent Sb atoms to form distorted DySb2Pd3 trigonal bipyramids that share corners with four equivalent DySb2Pd4 octahedra, corners with twelve equivalent DySb2Pd3 trigonal bipyramids, edges with seven equivalent DySb2Pd3 trigonal bipyramids, faces with two equivalent DySb2Pd4 octahedra, and a faceface with one DySb2Pd3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–63°. There are one shorter (2.99 Å) and two longer (3.00 Å) Dy–Pd bond lengths. Both Dy–Sb bond lengths are 3.28 Å. Pd is bonded in a 8-coordinate geometry to eight Dy atoms. Sb is bonded in a distorted q6 geometry to ten Dy atoms.

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Materials Data on Dy5B3O13 by Materials Project

Dy5B3O13 crystallizes in the hexagonal P6_3/m 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 nine O atoms. There are six shorter (2.34 Å) and three longer (2.64 Å) Dy–O bond lengths. In the second Dy site, Dy is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.52 Å. B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Dy atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Dy and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to three Dy and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Dy and one B atom.

36 MATERIALS SCIENCE↗
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Materials Data on NaDy3 by Materials Project

NaDy3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Dy atoms. There are eight shorter (3.45 Å) and six longer (3.98 Å) Na–Dy bond lengths. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Dy atoms. All Dy–Dy bond lengths are 3.45 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ca8(DySe4)3 by Materials Project

Ca8(DySe4)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share corners with five equivalent CaSe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–Se bond distances ranging from 2.90–2.98 Å. In the second Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five CaSe6 octahedra, and edges with twelve CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ca–Se bond distances ranging from 2.94–3.06 Å. In the third Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five CaSe6 octahedra, edges with four CaSe6 octahedra, and edges with six DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ca–Se bond distances ranging from 2.91–3.05 Å. In the fourth Ca site, Ca is bonded to six Se atoms to form CaSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with five equivalent CaSe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–Se bond distances ranging from 2.94–3.02 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Se atoms to form DySe6 octahedra that share corners with two CaSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with two equivalent DySe6 octahedra, and edges with eight CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Dy–Se bond distances ranging from 2.77–3.00 Å. In the second Dy site, Dy is bonded to six Se atoms to form DySe6 octahedra that share corners with two equivalent CaSe6 octahedra, corners with four equivalent DySe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with four equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.91 Å) and four longer (2.94 Å) Dy–Se bond lengths. There are seven inequivalent Se sites. In the first Se site, Se is bonded to three Ca and three Dy atoms to form SeCa3Dy3 octahedra that share corners with six SeCa3Dy3 octahedra, edges with four SeCa6 octahedra, and edges with four equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Dy3 octahedra, and edges with two equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to three Ca and two equivalent Dy atoms to form SeCa3Dy2 square pyramids that share a cornercorner with one SeCa6 octahedra, corners with four equivalent SeCa3Dy2 square pyramids, and edges with eight SeCa3Dy3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with six SeCa3Dy3 octahedra and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se site, Se is bonded to five Ca and one Dy atom to form SeCa5Dy octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Dy3 octahedra, and edges with two equivalent SeCa3Dy2 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth Se site, Se is bonded to six Ca atoms to form SeCa6 octahedra that share corners with four equivalent SeCa6 octahedra, corners with two equivalent SeCa3Dy2 square pyramids, and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh Se site, Se is bonded in a square co-planar geometry to one Ca and three Dy atoms.

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Materials Data on Dy3Lu by Materials Project

LuDy3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Dy atoms to form LuDy12 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with eight equivalent DyDy8Lu4 cuboctahedra, edges with eight equivalent LuDy12 cuboctahedra, edges with sixteen equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with fourteen DyDy8Lu4 cuboctahedra. All Lu–Dy bond lengths are 3.52 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Lu and eight Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eight equivalent LuDy12 cuboctahedra, edges with sixteen DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with fourteen DyDy8Lu4 cuboctahedra. All Dy–Dy bond lengths are 3.52 Å. In the second Dy site, Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent DyDy8Lu4 cuboctahedra, corners with eight equivalent LuDy12 cuboctahedra, edges with twenty-four DyDy8Lu4 cuboctahedra, faces with six equivalent LuDy12 cuboctahedra, and faces with twelve DyDy8Lu4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy3Zn11 by Materials Project

Dy3Zn11 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 twelve Zn atoms to form distorted DyZn12 cuboctahedra that share edges with two equivalent ZnDy4Zn8 cuboctahedra and faces with two equivalent DyZn12 cuboctahedra. There are four shorter (3.05 Å) and eight longer (3.28 Å) Dy–Zn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 3.08–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Dy and eight Zn atoms to form distorted ZnDy4Zn8 cuboctahedra that share edges with two equivalent DyZn12 cuboctahedra and faces with two equivalent ZnDy4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Dy and eight Zn atoms. There are two shorter (2.59 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Dy and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.49–2.71 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Dy and six Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsDyN4O15 by Materials Project

CsDyN4O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 3-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.66 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.34–2.54 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the third O site, O is bonded in a single-bond geometry to one Cs and one N atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs, one Dy, and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the seventh O site, O is bonded in a water-like geometry to one Dy and one N atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Cs and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cs, one Dy, and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to two equivalent Cs and one N atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Cs, one Dy, and one N atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.33 Å) O–O bond length. In the fourteenth O site, O is bonded in a water-like geometry to one Dy and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom.

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Materials Data on Dy3Ge5 by Materials Project

Dy3Ge5 crystallizes in the orthorhombic Fdd2 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 ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.53 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.95–3.49 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six Dy and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.59 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to six Dy and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.58–3.06 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5C2Br9 by Materials Project

Dy5C2Br9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to four C3- and four Br1- atoms. There are two shorter (2.52 Å) and two longer (2.68 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.87–3.56 Å. In the second Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share corners with two DyCBr5 octahedra, edges with two DyCBr5 octahedra, an edgeedge with one DyC2Br5 pentagonal bipyramid, and a faceface with one DyC2Br5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. In the third Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.12 Å. In the fourth Dy3+ site, Dy3+ is bonded to one C3- and five Br1- atoms to form distorted DyCBr5 octahedra that share a cornercorner with one DyCBr5 octahedra, a cornercorner with one DyC2Br5 pentagonal bipyramid, an edgeedge with one DyCBr5 octahedra, and edges with three DyC2Br5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 4°. The Dy–C bond length is 2.22 Å. There are a spread of Dy–Br bond distances ranging from 2.75–3.10 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five Br1- atoms to form distorted DyC2Br5 pentagonal bipyramids that share edges with four DyCBr5 octahedra and a faceface with one DyC2Br5 pentagonal bipyramid. There are one shorter (2.46 Å) and one longer (2.54 Å) Dy–C bond lengths. There are a spread of Dy–Br bond distances ranging from 2.73–3.13 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the second Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to four Dy3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Dy3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the eighth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms. In the ninth Br1- site, Br1- is bonded in an L-shaped geometry to two Dy3+ atoms.

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Materials Data on Dy5BiAu2 by Materials Project

Dy5Au2Bi 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 in a distorted trigonal planar geometry to one Au and two equivalent Bi atoms. The Dy–Au bond length is 2.89 Å. Both Dy–Bi bond lengths are 3.17 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent Au atoms. All Dy–Au bond lengths are 2.92 Å. Au is bonded to four Dy and one Au atom to form distorted corner-sharing AuDy4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Bi is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on DyCo3 by Materials Project

DyCo3 crystallizes in the trigonal R-3m 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 twelve Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.10 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Dy–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Dy and seven Co atoms to form CoDy5Co7 cuboctahedra that share corners with seventeen CoDy6Co6 cuboctahedra, edges with eight equivalent CoDy5Co7 cuboctahedra, and faces with fourteen CoDy5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Dy and six equivalent Co atoms to form CoDy6Co6 cuboctahedra that share corners with twelve equivalent CoDy5Co7 cuboctahedra, edges with six equivalent CoDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Dy5C2I9 by Materials Project

Dy5C2I9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.38 Å. In the second Dy3+ site, Dy3+ is bonded to one C3- and five I1- atoms to form distorted DyCI5 octahedra that share a cornercorner with one DyCI5 octahedra, a cornercorner with one DyC2I5 pentagonal bipyramid, an edgeedge with one DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. The Dy–C bond length is 2.24 Å. There are a spread of Dy–I bond distances ranging from 2.97–3.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.62 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to four C3- and four I1- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.72 Å. There are a spread of Dy–I bond distances ranging from 3.13–3.57 Å. In the fifth Dy3+ site, Dy3+ is bonded to two C3- and five I1- atoms to form distorted DyC2I5 pentagonal bipyramids that share corners with two DyCI5 octahedra, edges with two DyCI5 octahedra, and an edgeedge with one DyC2I5 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–10°. There are one shorter (2.48 Å) and one longer (2.57 Å) Dy–C bond lengths. There are a spread of Dy–I bond distances ranging from 2.93–3.55 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. The C–C bond length is 1.43 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five Dy3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Dy3+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Dy3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Dy3+ atoms.

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Materials Data on Dy5SbAu2 by Materials Project

Dy5Au2Sb 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 in a distorted trigonal planar geometry to one Au and two equivalent Sb atoms. The Dy–Au bond length is 2.91 Å. Both Dy–Sb bond lengths are 3.12 Å. In the second Dy site, Dy is bonded in a square co-planar geometry to four equivalent Au atoms. All Dy–Au bond lengths are 2.91 Å. Au is bonded to four Dy and one Au atom to form distorted corner-sharing AuDy4Au trigonal bipyramids. The Au–Au bond length is 2.67 Å. Sb is bonded in a 8-coordinate geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy5NiPb3 by Materials Project

Dy5NiPb3 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 7-coordinate geometry to two equivalent Ni and five equivalent Pb atoms. Both Dy–Ni bond lengths are 2.75 Å. There are a spread of Dy–Pb bond distances ranging from 3.20–3.68 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 3.27 Å. Ni is bonded to six equivalent Dy atoms to form face-sharing NiDy6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.69 Å. In the second Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.25–2.55 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.19–2.50 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 2.18–2.89 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 2.23–2.45 Å. In the sixth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Dy–O bond distances ranging from 2.29–2.55 Å. In the seventh 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 2.19–2.80 Å. In the eighth 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 2.22–2.96 Å. In the ninth Dy3+ site, Dy3+ is bonded to five O2- atoms to form distorted DyO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 56–78°. There are a spread of Dy–O bond distances ranging from 2.15–2.28 Å. In the tenth Dy3+ site, Dy3+ is bonded to five O2- atoms to form DyO5 square pyramids that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Dy–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one DyO5 square pyramid, corners with two equivalent DyO5 trigonal bipyramids, and an edgeedge with one DyO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ti–O bond distances ranging from 1.78–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one DyO5 trigonal bipyramid, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Ti–O bond distances ranging from 1.84–2.23 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and a cornercorner with one DyO5 square pyramid. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one DyO5 square pyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with six ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with four ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and an edgeedge with one ODy3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. 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 in a trigonal non-coplanar geometry to three Dy3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-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 distorted ODy3Ti tetrahedra that share corners with seven ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-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 six ODy4 tetrahedra and an edgeedge with one ODy3Ti trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy3Ti tetrahedra and an edgeedge with one ODy4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2TiO5 by Materials Project

Dy2TiO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Dy–O bond distances ranging from 2.05–2.23 Å. In the second 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 2.14–2.30 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 2.16–2.70 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share an edgeedge with one TiO6 octahedra and an edgeedge with one TiO5 square pyramid. There are a spread of Dy–O bond distances ranging from 2.23–2.49 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.74 Å. In the sixth 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 2.18–2.53 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 2.22–2.80 Å. In the eighth 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 2.16–2.38 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.63 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 2.22–2.84 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with four TiO6 octahedra and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 27–47°. There are a spread of Ti–O bond distances ranging from 1.82–2.09 Å. In the second 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 1.84–2.43 Å. In the third Ti4+ site, Ti4+ is bonded to five O2- atoms to form corner-sharing TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of Ti–O bond distances ranging from 1.84–2.03 Å. In the fourth 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 TiO5 square pyramids, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the fifth 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 TiO5 square pyramids, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.31 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with two equivalent ODy4 tetrahedra, edges with four ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 tetrahedra that share corners with four ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the sixth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with two ODy4 tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Dy3+ atoms. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with five ODy4 tetrahedra, edges with three ODy3Ti tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two 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 one Dy3+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the seventeenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti trigonal pyramids that share corners with five ODy3Ti tetrahedra and edges with two ODy4 tetrahedra. In the eighteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with three ODy4 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with two ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three Dy3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Dy3+ and one Ti4+ atom. In the twenty-second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with seven ODy3Ti tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and an edgeedge with one ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Dy3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Bi11O24 by Materials Project

Dy5Bi11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Dy–O bond distances ranging from 2.28–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Dy–O bond distances ranging from 2.29–2.38 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are four shorter (2.31 Å) and two longer (2.32 Å) Dy–O bond lengths. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Dy–O bond distances ranging from 2.30–2.35 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.31 Å) and three longer (2.32 Å) Dy–O bond lengths. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Dy–O bond distances ranging from 2.31–2.33 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Dy–O bond distances ranging from 2.31–2.34 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six BiO6 octahedra and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Dy–O bond distances ranging from 2.30–2.33 Å. There are twenty-two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.48 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.49 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.36–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.48 Å. In the eleventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.50 Å. In the twelfth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Bi–O bond distances ranging from 2.34–2.51 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.35–2.48 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.33–2.49 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.34–2.49 Å. In the nineteenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three DyO6 octahedra, corners with three BiO6 octahedra, edges with three DyO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.31–2.51 Å. In the twentieth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.51 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. In the twenty-second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two DyO6 octahedra, corners with four BiO6 octahedra, edges with two DyO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Bi–O bond distances ranging from 2.33–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi trigonal pyramids that share corners with two ODy2Bi2 tetrahedra, corners with ten ODyBi3 trigonal pyramids, an edgeedge with one ODy3Bi tetrahedra, and edges with three ODy2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Bi3+ atom to form distorted ODy3Bi tetrahedra that share a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Fe15Co2C by Materials Project

Dy2Fe15Co2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy is bonded in a distorted single-bond geometry to thirteen Fe, one Co, and one C atom. There are a spread of Dy–Fe bond distances ranging from 3.03–3.31 Å. The Dy–Co bond length is 3.05 Å. The Dy–C bond length is 2.51 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe, one Co, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.48–2.54 Å. The Fe–Co bond length is 2.66 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Dy, eight Fe, and one Co atom to form distorted FeDy3Fe8Co cuboctahedra that share corners with seventeen FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with seven FeDy3Fe8Co cuboctahedra, faces with fourteen FeDy3Fe8Co cuboctahedra, and a faceface with one CDy2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.64 Å. The Fe–Co bond length is 2.67 Å. In the third Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with twelve FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with eight FeDy3Fe8Co cuboctahedra, and faces with twelve FeDy3Fe8Co cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.41 Å. Both Fe–Co bond lengths are 2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form distorted FeDy2Fe8Co2 cuboctahedra that share corners with eighteen FeDy3Fe8Co cuboctahedra, edges with six FeDy3Fe8Co cuboctahedra, faces with fourteen FeDy3Fe8Co cuboctahedra, and faces with two equivalent CDy2Fe4 octahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.63 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to six Fe, two equivalent Co, and one C atom. Both Fe–Fe bond lengths are 2.42 Å. Both Fe–Co bond lengths are 2.72 Å. The Fe–C bond length is 1.83 Å. In the sixth Fe site, Fe is bonded to two equivalent Dy, eight Fe, and two equivalent Co atoms to form FeDy2Fe8Co2 cuboctahedra that share corners with sixteen FeDy3Fe8Co cuboctahedra, corners with two equivalent CDy2Fe4 octahedra, edges with four FeDy3Fe8Co cuboctahedra, an edgeedge with one CDy2Fe4 octahedra, and faces with fifteen FeDy3Fe8Co cuboctahedra. The corner-sharing octahedra tilt angles range from 24–30°. The Fe–Fe bond length is 2.46 Å. Both Fe–Co bond lengths are 2.69 Å. Co is bonded in a 2-coordinate geometry to one Dy, twelve Fe, and one Co atom. The Co–Co bond length is 2.34 Å. C is bonded to two equivalent Dy and four Fe atoms to form CDy2Fe4 octahedra that share corners with eighteen FeDy2Fe8Co2 cuboctahedra, edges with four equivalent FeDy2Fe8Co2 cuboctahedra, and faces with eight FeDy2Fe8Co2 cuboctahedra.

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