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DOE OSTI2020

Materials Data on Dy3(Ge3Pt2)2 by Materials Project

Dy3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.19–3.30 Å. There are six shorter (3.04 Å) and two longer (3.10 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.27 Å) and two longer (3.34 Å) Dy–Pt bond lengths. There are a spread of Dy–Ge bond distances ranging from 3.24–3.42 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Dy–Pt bond distances ranging from 3.29–3.38 Å. There are a spread of Dy–Ge bond distances ranging from 3.21–3.41 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 5-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.42–2.53 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.67 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.68 Å. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to four Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.52 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Dy and three Pt atoms. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to four Dy and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Dy and four Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three Pt, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4Ga21Ni10 by Materials Project

Dy4Ni10Ga21 crystallizes in the monoclinic C2/m 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 four Ni and eleven Ga atoms. There are two shorter (3.11 Å) and two longer (3.18 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.88–3.42 Å. In the second Dy site, Dy is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.01 Å) and two longer (3.11 Å) Dy–Ni bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.89–3.47 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.77 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.59 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.58 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.57 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.46–2.73 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, four Ni, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.88 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to three Dy, three Ni, and three Ga atoms. There are one shorter (2.69 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to one Dy, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.91 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Dy, four Ni, and five Ga atoms. In the sixth Ga site, Ga is bonded in a 5-coordinate geometry to two Dy, five Ni, and two Ga atoms. The Ga–Ga bond length is 2.81 Å. In the seventh Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Dy, three Ni, and two Ga atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to two Dy, three Ni, and four Ga atoms. There are two shorter (2.93 Å) and two longer (3.10 Å) Ga–Ga bond lengths. In the ninth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five Ga atoms. Both Ga–Ga bond lengths are 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGePd by Materials Project

DyPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.12 Å) and four longer (3.13 Å) Dy–Pd bond lengths. There are four shorter (3.10 Å) and two longer (3.21 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 2.96–3.21 Å. There are a spread of Dy–Ge bond distances ranging from 3.04–3.27 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.22 Å) and four longer (3.25 Å) Dy–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Dy–Ge bond lengths. In the fourth Dy site, Dy is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Dy–Pd bond distances ranging from 3.05–3.15 Å. There are a spread of Dy–Ge bond distances ranging from 3.09–3.23 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Dy and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.93 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Dy, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.04 Å. There are two shorter (2.56 Å) and one longer (2.58 Å) Pd–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Ge atom. The Ge–Ge bond length is 2.73 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Dy and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6N8O33 by Materials Project

Dy6N8O33 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Dy6N8O33 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Dy sites. In the first 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 2.23–2.57 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.23–3.18 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.55 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 is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.28 Å) N–O bond length. 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 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Dy and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Dy atoms. In the seventh O site, O is bonded in an L-shaped 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 trigonal non-coplanar geometry to three Dy atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Dy and one N atom. In the twelfth O site, O is bonded in an octahedral geometry to six Dy atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Dy and one N atom. In the fourteenth O site, O is bonded in a distorted L-shaped geometry to one Dy and one N atom. In the fifteenth O site, O is bonded in a single-bond geometry to one N atom. In the sixteenth O site, O is bonded in a water-like geometry to one Dy and one N atom. In the seventeenth O site, O is bonded in a distorted water-like geometry to one Dy and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga15Ru4 by Materials Project

Dy3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Dy–Ru bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.98–3.26 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form distorted face-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.14 Å. In the third Dy site, Dy is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Dy and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.51–2.71 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Dy and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.79 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Dy, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.75–2.90 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.97 Å. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Dy, two Ru, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.85–2.99 Å. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Dy, two Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–3.00 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 4-coordinate geometry to one Dy, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.74–2.90 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Dy, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.52 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.67 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Dy, two equivalent Ru, and five Ga atoms. Both Ga–Ga bond lengths are 2.79 Å. In the tenth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Dy, two Ru, and six Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4In20Ni11 by Materials Project

Dy4Ni11In20 crystallizes in the monoclinic C2/m 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 four Ni and eleven In atoms. There are two shorter (3.14 Å) and two longer (3.30 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.12–3.73 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four Ni and eleven In atoms. There are two shorter (3.08 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–In bond distances ranging from 3.11–3.68 Å. There are six inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ni and eight In atoms to form distorted face-sharing NiIn8Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. There are a spread of Ni–In bond distances ranging from 2.64–3.08 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Dy and eight In atoms. There are a spread of Ni–In bond distances ranging from 2.63–3.05 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.68 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.62–2.74 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Dy and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.72 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to three Ni and seven In atoms. The Ni–Ni bond length is 2.85 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.72 Å. There are ten inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to two equivalent Dy and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to three equivalent Dy, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.02–3.09 Å. In the third In site, In is bonded in a 5-coordinate geometry to two Dy, five Ni, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Dy, four Ni, and one In atom. The In–In bond length is 2.97 Å. In the fifth In site, In is bonded in a 5-coordinate geometry to two Dy, five Ni, and two In atoms. The In–In bond length is 3.12 Å. In the sixth In site, In is bonded in a 12-coordinate geometry to three equivalent Dy, three equivalent Ni, and six In atoms. There are one shorter (2.92 Å) and two longer (3.03 Å) In–In bond lengths. In the seventh In site, In is bonded in a 12-coordinate geometry to three Dy, four Ni, and five In atoms. There are a spread of In–In bond distances ranging from 3.05–3.07 Å. In the eighth In site, In is bonded in a 3-coordinate geometry to one Dy, four Ni, and six In atoms. There are one shorter (2.88 Å) and two longer (2.97 Å) In–In bond lengths. In the ninth In site, In is bonded in a 4-coordinate geometry to one Dy, four Ni, and five In atoms. In the tenth In site, In is bonded in a 12-coordinate geometry to three Dy, three Ni, and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ni7B2 by Materials Project

Dy3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to one Dy and twelve Ni atoms. The Dy–Dy bond length is 3.12 Å. There are a spread of Dy–Ni bond distances ranging from 2.96–3.04 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Dy, twelve equivalent Ni, and six B atoms. All Dy–Ni bond lengths are 2.92 Å. All Dy–B bond lengths are 2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Dy, one Ni, and two B atoms. The Ni–Ni bond length is 2.58 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form edge-sharing NiDy6Ni6 cuboctahedra. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Te by Materials Project

Dy2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.19 Å) and one longer (3.27 Å) Dy–Te bond lengths. In the second Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 square pyramids. There are a spread of Dy–Te bond distances ranging from 3.04–3.12 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. There are a spread of Dy–Te bond distances ranging from 3.10–3.35 Å. In the fourth Dy site, Dy is bonded to five Te atoms to form a mixture of distorted edge and corner-sharing DyTe5 trigonal bipyramids. There are a spread of Dy–Te bond distances ranging from 3.09–3.16 Å. In the fifth Dy site, Dy is bonded in a 4-coordinate geometry to four Te atoms. All Dy–Te bond lengths are 3.13 Å. In the sixth Dy site, Dy is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Dy–Te bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Te site, Te is bonded to seven Dy atoms to form distorted edge-sharing TeDy7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Dy16Zn8Pt4O57 by Materials Project

Ba17Dy16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.27 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.36 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.36 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.11 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.89 Å) and eight longer (2.95 Å) Ba–O bond lengths. There are four inequivalent Dy sites. In the first Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share a cornercorner with one DyO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one DyO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent DyO7 pentagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.30–2.44 Å. In the second Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three DyO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.29–2.41 Å. In the third Dy site, Dy is bonded to seven O atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent DyO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Dy–O bond distances ranging from 2.24–2.53 Å. In the fourth 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 2.30–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent DyO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two DyO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four DyO7 pentagonal bipyramids and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three DyO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Dy, and one Pt atom. In the third O site, O is bonded to two Ba, three Dy, and one Zn atom to form distorted OBa2Dy3Zn octahedra that share corners with ten OBa4DyZn octahedra, edges with two equivalent OBa2Dy3Zn octahedra, and faces with four OBa2Dy4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the fourth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa3DyZnPt octahedra, edges with eight OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fifth O site, O is bonded to four Ba, one Dy, and one Pt atom to form distorted OBa4DyPt octahedra that share corners with eight OBa3DyZnPt octahedra, edges with five OBa4DyZn octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–59°. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, three Dy, and one Zn atom. In the seventh O site, O is bonded to three Ba, one Dy, one Pt, and one Zn atom to form distorted OBa3DyZnPt octahedra that share corners with eight OBa4DyPt octahedra and faces with five OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the eighth O site, O is bonded to four equivalent Ba, one Dy, and one Pt atom to form OBa4DyPt octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five equivalent OBa4DyPt octahedra, and faces with two equivalent OBa3DyZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–56°. In the ninth O site, O is bonded to four Ba, one Dy, and one Zn atom to form distorted OBa4DyZn octahedra that share corners with nine OBa3DyZnPt octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Dy atoms to form OBa2Dy4 octahedra that share corners with ten OBa2Dy4 octahedra and faces with eight equivalent OBa2Dy3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSn2 by Materials Project

DyNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Dy–Ni bond distances ranging from 3.28–3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.13–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Dy–Ni bond lengths are 3.09 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.49 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.17–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.78 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Dy and three Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to four Dy and two Ni atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Dy, three Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ni7 by Materials Project

Dy2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.84–3.25 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.10 Å. In the third Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.84–3.25 Å. In the fourth Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.84–3.25 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Dy and six equivalent Ni atoms to form NiDy6Ni6 cuboctahedra that share corners with twelve equivalent NiDy5Ni7 cuboctahedra, edges with six equivalent NiDy6Ni6 cuboctahedra, and faces with eighteen equivalent NiDy5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are three shorter (2.42 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form NiDy4Ni8 cuboctahedra that share corners with sixteen NiDy5Ni7 cuboctahedra, edges with ten NiDy4Ni8 cuboctahedra, and faces with ten NiDy4Ni8 cuboctahedra. All Ni–Dy bond lengths are 3.06 Å. There are two shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.44 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four Dy and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiDy4Ni8 cuboctahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded to four Dy and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiDy4Ni8 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to four Dy and eight Ni atoms to form a mixture of edge, corner, and face-sharing NiDy4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eighth Ni site, Ni is bonded to five Dy and seven Ni atoms to form distorted NiDy5Ni7 cuboctahedra that share corners with seventeen NiDy6Ni6 cuboctahedra, edges with eight NiDy4Ni8 cuboctahedra, and faces with fourteen NiDy6Ni6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Al4Ge11 by Materials Project

Dy10Al4Ge11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to nine Ge atoms. There are a spread of Dy–Ge bond distances ranging from 3.00–3.51 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. In the fourth Dy site, Dy is bonded in a 10-coordinate geometry to seven Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.97–3.50 Å. In the fifth Dy site, Dy is bonded in a 10-coordinate geometry to six Ge atoms. There are a spread of Dy–Ge bond distances ranging from 2.99–3.07 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. All Al–Ge bond lengths are 2.69 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Ge atoms. There are two shorter (2.69 Å) and two longer (2.70 Å) Al–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded to eight Dy and four equivalent Ge atoms to form a mixture of edge and face-sharing GeDy8Ge4 cuboctahedra. All Ge–Ge bond lengths are 2.74 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Al, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Rh2 by Materials Project

Dy3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Rh bond lengths. In the third Dy site, Dy is bonded to six Rh atoms to form distorted DyRh6 octahedra that share an edgeedge with one DyRh6 octahedra and an edgeedge with one DyRh4 tetrahedra. There are a spread of Dy–Rh bond distances ranging from 2.85–3.22 Å. In the fourth Dy site, Dy is bonded to four equivalent Rh atoms to form edge-sharing DyRh4 tetrahedra. All Dy–Rh bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.76–3.45 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbDy3Al8 by Materials Project

Dy3TbAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. There are three shorter (3.41 Å) and one longer (3.42 Å) Dy–Dy bond lengths. All Dy–Al bond lengths are 3.26 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Dy, one Tb, and twelve Al atoms. The Dy–Tb bond length is 3.41 Å. All Dy–Al bond lengths are 3.26 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to one Dy, three equivalent Tb, and twelve Al atoms. All Dy–Tb bond lengths are 3.41 Å. There are six shorter (3.26 Å) and six longer (3.27 Å) Dy–Al bond lengths. Tb is bonded in a 12-coordinate geometry to four Dy and twelve Al atoms. All Tb–Al bond lengths are 3.26 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 AlDy6Al6 cuboctahedra, edges with six equivalent AlTb3Dy3Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 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 Dy and six Al atoms to form AlDy6Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six equivalent AlDy6Al6 cuboctahedra, and faces with eighteen AlTb2Dy4Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å. In the third Al site, Al is bonded to four Dy, two equivalent Tb, and six Al atoms to form AlTb2Dy4Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Dy, one Tb, and six Al atoms to form AlTbDy5Al6 cuboctahedra that share corners with eighteen AlTb3Dy3Al6 cuboctahedra, edges with six AlTb2Dy4Al6 cuboctahedra, and faces with eighteen AlTb3Dy3Al6 cuboctahedra. All Al–Al bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgRu by Materials Project

MgDy4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of corner and face-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Dy bond distances ranging from 3.33–3.57 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ru atoms. All Dy–Dy bond lengths are 3.52 Å. All Dy–Ru bond lengths are 2.83 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.65 Å. Both Dy–Ru bond lengths are 2.78 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ru atoms. All Dy–Dy bond lengths are 3.64 Å. Both Dy–Ru bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgNi by Materials Project

Dy4NiMg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Dy bond distances ranging from 3.28–3.53 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ni atoms. All Dy–Dy bond lengths are 3.51 Å. All Dy–Ni bond lengths are 2.79 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ni atoms. All Dy–Dy bond lengths are 3.62 Å. Both Dy–Ni bond lengths are 2.80 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ni atoms. All Dy–Dy bond lengths are 3.56 Å. Both Dy–Ni bond lengths are 3.51 Å. Ni is bonded in a 6-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Fe2Si7 by Materials Project

Dy3Fe2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.21 Å. There are a spread of Dy–Si bond distances ranging from 3.00–3.11 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to four equivalent Fe and ten Si atoms. All Dy–Fe bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 3.02–3.10 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Fe and twelve Si atoms. There are one shorter (3.12 Å) and one longer (3.13 Å) Dy–Fe bond lengths. There are a spread of Dy–Si bond distances ranging from 2.90–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are four shorter (2.23 Å) and one longer (2.28 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 5-coordinate geometry to five Dy and five Si atoms. There are a spread of Fe–Si bond distances ranging from 2.24–2.28 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.47 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to four Dy, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.70 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Dy, one Fe, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four equivalent Dy and four Si atoms. In the seventh Si site, Si is bonded in a 2-coordinate geometry to four Dy and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy4MgIr by Materials Project

MgDy4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Dy atoms to form a mixture of face and corner-sharing MgDy9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.08 Å. There are a spread of Mg–Dy bond distances ranging from 3.32–3.56 Å. There are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Dy, and three equivalent Ir atoms. All Dy–Dy bond lengths are 3.52 Å. All Dy–Ir bond lengths are 2.83 Å. In the second Dy site, Dy is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Dy, and two equivalent Ir atoms. All Dy–Dy bond lengths are 3.65 Å. Both Dy–Ir bond lengths are 2.82 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Mg, ten Dy, and two equivalent Ir atoms. All Dy–Dy bond lengths are 3.62 Å. Both Dy–Ir bond lengths are 3.52 Å. Ir is bonded in a 6-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗