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DOE OSTI2020

Materials Data on Y3Ga15Ru4 by Materials Project

Y3Ru4Ga15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ru and twelve Ga atoms. There are two shorter (3.38 Å) and two longer (3.40 Å) Y–Ru bond lengths. There are a spread of Y–Ga bond distances ranging from 3.02–3.27 Å. In the second Y site, Y is bonded to twelve Ga atoms to form distorted face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.04–3.16 Å. In the third Y site, Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.02–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to one Y and eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.54–2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to one Y and nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.55–2.82 Å. There are ten inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.92 Å. In the second Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and three Ga atoms. There are one shorter (2.58 Å) and two longer (3.01 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 2-coordinate geometry to four Y, two Ru, and one Ga atom. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to three Y, two Ru, and one Ga atom. The Ga–Ga bond length is 2.60 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to two Y, two equivalent Ru, and five Ga atoms. There are one shorter (2.70 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, three Ru, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.91 Å. In the seventh Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Y, two equivalent Ru, and four Ga atoms. The Ga–Ga bond length is 2.53 Å. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to one Y, two equivalent Ru, and seven Ga atoms. The Ga–Ga bond length is 2.69 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to two Y, 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 Y, two Ru, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ga21Ni10 by Materials Project

Y4Ni10Ga21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 2-coordinate geometry to four Ni and eleven Ga atoms. There are two shorter (3.05 Å) and two longer (3.13 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.88–3.42 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to four Ni and ten Ga atoms. There are two shorter (3.07 Å) and two longer (3.17 Å) Y–Ni bond lengths. There are a spread of Y–Ga bond distances ranging from 2.92–3.22 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. The Ni–Ni bond length is 2.76 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.58 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 2.49–2.60 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y, one Ni, and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.41–2.57 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.80 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Y and seven Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.37–2.63 Å. There are eleven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, four Ni, and five Ga atoms. There are three shorter (2.88 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Y, three equivalent Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.70–3.08 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to one Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to two equivalent Y, three Ni, and two Ga atoms. There are one shorter (2.69 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to three Y, three Ni, and four Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the seventh Ga site, Ga is bonded in a 4-coordinate geometry to one Y, four Ni, and five Ga atoms. There are two shorter (2.77 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the eighth Ga site, Ga is bonded in a 3-coordinate geometry to one Y, four Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.94 Å. In the ninth Ga site, Ga is bonded in a 5-coordinate geometry to two Y, five Ni, and two Ga atoms. In the tenth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to three Y, four Ni, and five Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGePd by Materials Project

YPdGe crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are four shorter (3.13 Å) and two longer (3.14 Å) Y–Pd bond lengths. There are four shorter (3.11 Å) and two longer (3.22 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 2.98–3.23 Å. There are a spread of Y–Ge bond distances ranging from 3.04–3.29 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are two shorter (3.23 Å) and four longer (3.27 Å) Y–Pd bond lengths. There are two shorter (3.01 Å) and four longer (3.03 Å) Y–Ge bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Y–Pd bond distances ranging from 3.06–3.16 Å. There are a spread of Y–Ge bond distances ranging from 3.10–3.25 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.77 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.57–2.94 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Y, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.05 Å. There are two shorter (2.56 Å) and one longer (2.59 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 Y, three Pd, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Y and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe34C3 by Materials Project

Y4Fe34C3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 120 degrees geometry to nine Fe and two C atoms. There are a spread of Y–Fe bond distances ranging from 3.05–3.37 Å. Both Y–C bond lengths are 2.51 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.03–3.32 Å. The Y–C bond length is 2.53 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.41–2.73 Å. The Fe–C bond length is 1.86 Å. In the second Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to six Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. The Fe–C bond length is 1.86 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.75 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with nine FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, edges with two CY2Fe4 octahedra, and faces with ten FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.74 Å. In the sixth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, an edgeedge with one CY2Fe4 octahedra, and faces with fourteen FeY2Fe10 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.75 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.67 Å. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.62–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are two shorter (2.46 Å) and two longer (2.47 Å) Fe–Fe bond lengths. In the tenth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with eight FeY2Fe10 cuboctahedra, and faces with twelve FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.46 Å) and two longer (2.48 Å) Fe–Fe bond lengths. In the eleventh Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with five FeY2Fe10 cuboctahedra, faces with eleven FeY2Fe10 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twelfth Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, edges with four FeY2Fe10 cuboctahedra, faces with twelve FeY2Fe10 cuboctahedra, and faces with three CY2Fe4 octahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Fe–Fe bond lengths. In the thirteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with thirteen FeY2Fe10 cuboctahedra, corners with four CY2Fe4 octahedra, edges with four FeY2Fe10 cuboctahedra, faces with eight FeY2Fe10 cuboctahedra, and faces with two CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are one shorter (2.54 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fourteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with fifteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with fourteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are one shorter (2.52 Å) and one longer (2.54 Å) Fe–Fe bond lengths. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. The Fe–Fe bond length is 2.56 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to five Fe and one C atom. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with sixteen FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with seven FeY2Fe10 cuboctahedra, faces with thirteen FeY2Fe10 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are two inequivalent C sites. In the first C site, C is bonded to two Y and four Fe atoms to form CY2Fe4 octahedra that share corners with fourteen FeY2Fe10 cuboctahedra, a cornercorner with one CY2Fe4 octahedra, edges with three FeY2Fe10 cuboctahedra, and faces with seven FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with two equivalent FeY2Fe10 cuboctahedra, and faces with six FeY2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Mg25 by Materials Project

Mg25Y4 is alpha-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to nine Mg and one Y atom. There are three shorter (3.20 Å) and six longer (3.43 Å) Mg–Mg bond lengths. The Mg–Y bond length is 3.58 Å. In the second Mg site, Mg is bonded to eleven Mg and one Y atom to form a mixture of distorted edge and corner-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. The Mg–Y bond length is 3.20 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to twelve Mg and one Y atom. There are a spread of Mg–Mg bond distances ranging from 3.00–3.39 Å. The Mg–Y bond length is 3.68 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eleven Mg and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.39 Å. There are one shorter (3.22 Å) and one longer (3.68 Å) Mg–Y bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg and four Y atoms. There are one shorter (2.86 Å) and two longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.46–3.57 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg and three Y atoms. Both Mg–Mg bond lengths are 3.04 Å. There are two shorter (3.46 Å) and one longer (3.47 Å) Mg–Y bond lengths. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Y atoms. There are one shorter (2.87 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are two shorter (3.45 Å) and one longer (3.57 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to thirteen Mg and three equivalent Y atoms. All Y–Y bond lengths are 3.64 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to fifteen Mg and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4GeO10 by Materials Project

Y4GeO10 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.53 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent GeO4 tetrahedra, and edges with four YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one GeO4 tetrahedra and edges with five YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent YO7 pentagonal bipyramids, corners with three equivalent GeO4 tetrahedra, and edges with three YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.43 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with six YO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Y and one Ge atom. In the third O site, O is bonded to four Y atoms to form OY4 tetrahedra that share a cornercorner with one OY3Ge tetrahedra and edges with three OY4 tetrahedra. In the fourth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with three equivalent OY3Ge tetrahedra and edges with two equivalent OY4 tetrahedra. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ge atom. In the seventh O site, O is bonded in a distorted T-shaped geometry to three Y atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Y atoms. In the ninth O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the tenth O site, O is bonded to three Y and one Ge atom to form a mixture of distorted corner and edge-sharing OY3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiSn2 by Materials Project

YNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Y–Ni bond distances ranging from 3.27–3.46 Å. There are a spread of Y–Sn bond distances ranging from 3.12–3.20 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Y–Ni bond lengths are 3.11 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.52 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.17 Å) and two longer (3.28 Å) Y–Ni bond lengths. There are a spread of Y–Sn bond distances ranging from 3.17–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Y and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Y and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Y and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Al23Ni6 by Materials Project

Al23Ni6Y4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.26 Å. There are a spread of Y–Al bond distances ranging from 3.04–3.38 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and thirteen Al atoms. Both Y–Ni bond lengths are 3.23 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to two equivalent Y and seven Al atoms. There are a spread of Ni–Al bond distances ranging from 2.34–2.51 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ni–Al bond distances ranging from 2.40–2.72 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Y and eight Al atoms. There are a spread of Ni–Al bond distances ranging from 2.39–2.57 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.88–3.14 Å. In the second Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Y, two Ni, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.90 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.86–3.13 Å. In the fourth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to one Y, three Ni, and one Al atom. The Al–Al bond length is 2.68 Å. In the fifth Al site, Al is bonded in a distorted bent 150 degrees geometry to three Y, two Ni, and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three equivalent Ni, and one Al atom. In the seventh Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Ni, and one Al atom. The Al–Al bond length is 2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Y, three equivalent Ni, and six Al atoms. There are two shorter (2.61 Å) and one longer (2.74 Å) Al–Al bond lengths. In the ninth Al site, Al is bonded to two Y, two equivalent Ni, and eight Al atoms to form distorted face-sharing AlY2Al8Ni2 cuboctahedra. The Al–Al bond length is 2.76 Å. In the tenth Al site, Al is bonded in a 2-coordinate geometry to three Y, two equivalent Ni, and one Al atom. In the eleventh Al site, Al is bonded in a distorted single-bond geometry to three Y, one Ni, and four Al atoms. In the twelfth Al site, Al is bonded in a distorted trigonal planar geometry to three Ni and two Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Y16Zn8Pt4O57 by Materials Project

Ba17Y16Pt4Zn8O57 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 2.75–3.29 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 2.85–3.36 Å. In the third 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 2.63–3.11 Å. In the fourth 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 2.74–3.35 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 Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three YO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Y–O bond distances ranging from 2.30–2.41 Å. In the second Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YO7 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 Y–O bond distances ranging from 2.24–2.54 Å. In the third Y site, Y is bonded to seven O atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one YO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.31–2.51 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YO7 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 two equivalent PtO6 octahedra and edges with three YO7 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. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four YO7 pentagonal bipyramids and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.17 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two equivalent Ba and four equivalent Y atoms to form OBa2Y4 octahedra that share corners with ten OBa2Y4 octahedra and faces with eight equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O site, O is bonded to three Ba, one Y, one Pt, and one Zn atom to form distorted OBa3YZnPt octahedra that share corners with eight OBa4YZn octahedra and faces with five OBa4YPt octahedra. The corner-sharing octahedra tilt angles range from 47–57°. In the third O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa2Y3Zn octahedra, edges with eight OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the fourth O site, O is bonded in a 6-coordinate geometry to three Ba, two Y, and one Pt atom. In the fifth O site, O is bonded to four Ba, one Y, and one Pt atom to form distorted OBa4YPt octahedra that share corners with eight OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa3YZnPt 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 Y, and one Zn atom. In the seventh O site, O is bonded to two Ba, three Y, and one Zn atom to form distorted OBa2Y3Zn octahedra that share corners with ten OBa2Y3Zn octahedra, edges with two equivalent OBa2Y3Zn octahedra, and faces with four OBa2Y4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ba, three Y, and one Zn atom. In the ninth O site, O is bonded to four Ba, one Y, and one Zn atom to form distorted OBa4YZn octahedra that share corners with nine OBa2Y3Zn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Y3Zn octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the tenth O site, O is bonded to four equivalent Ba, one Y, and one Pt atom to form OBa4YPt octahedra that share corners with nine OBa4YPt octahedra, edges with five equivalent OBa4YPt octahedra, and faces with two equivalent OBa3YZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ir2 by Materials Project

Y3Ir2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.90–3.48 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Ir atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) Y–Ir bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.87–3.24 Å. In the fourth Y site, Y is bonded in a tetrahedral geometry to four equivalent Ir atoms. All Y–Ir bond lengths are 2.91 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Y–Ir bond distances ranging from 2.78–3.44 Å. There are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Y atoms. In the third Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the fourth Ir site, Ir is bonded in a 10-coordinate geometry to eight equivalent Y atoms. In the fifth Ir site, Ir is bonded in a 6-coordinate geometry to eight Y atoms. In the sixth Ir site, Ir is bonded in a 10-coordinate geometry to ten Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4MgIr by Materials Project

MgY4Ir crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of corner and face-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Y bond distances ranging from 3.33–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Ir atoms. All Y–Y bond lengths are 3.53 Å. All Y–Ir bond lengths are 2.85 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.66 Å. Both Y–Ir bond lengths are 2.83 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Ir atoms. All Y–Y bond lengths are 3.64 Å. Both Y–Ir bond lengths are 3.53 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4MgPt by Materials Project

MgY4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Y atoms to form a mixture of face and corner-sharing MgY9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Y bond distances ranging from 3.34–3.57 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Y, and three equivalent Pt atoms. All Y–Y bond lengths are 3.58 Å. All Y–Pt bond lengths are 2.88 Å. In the second Y site, Y is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Y, and two equivalent Pt atoms. All Y–Y bond lengths are 3.69 Å. Both Y–Pt bond lengths are 2.87 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to two equivalent Mg, ten Y, and two equivalent Pt atoms. All Y–Y bond lengths are 3.62 Å. Both Y–Pt bond lengths are 3.57 Å. Pt is bonded in a 6-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Rh2 by Materials Project

Y3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Rh atoms to form edge-sharing YRh4 tetrahedra. All Y–Rh bond lengths are 2.92 Å. In the second Y site, Y is bonded to six Rh atoms to form distorted YRh6 octahedra that share an edgeedge with one YRh6 octahedra and an edgeedge with one YRh4 tetrahedra. There are a spread of Y–Rh bond distances ranging from 2.87–3.24 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.74 Å) and two longer (2.86 Å) Y–Rh bond lengths. In the fourth Y site, Y is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.77–3.47 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Y–Rh bond distances ranging from 2.91–3.50 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 10-coordinate geometry to ten Y atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Y atoms. In the third Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Y atoms. In the fourth Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Y atoms. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to eight Y atoms. In the sixth Rh site, Rh is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe4Co12B3C by Materials Project

Y4Fe4Co12B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Fe and twelve Co atoms. All Y–Fe bond lengths are 2.88 Å. There are six shorter (3.16 Å) and six longer (3.18 Å) Y–Co bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.88 Å. All Y–C bond lengths are 2.88 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.88 Å. All Y–B bond lengths are 2.88 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.41 Å) and three longer (2.44 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three shorter (2.42 Å) and three longer (2.46 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, one B, and one C atom. The Co–B bond length is 2.03 Å. The Co–C bond length is 2.00 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to four Y, two Fe, and two B atoms. Both Co–B bond lengths are 2.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11(In3Si2)2 by Materials Project

Y11(In3Si2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to four equivalent In and three Si atoms to form a mixture of distorted corner, edge, and face-sharing YIn4Si3 pentagonal bipyramids. There are two shorter (3.38 Å) and two longer (3.43 Å) Y–In bond lengths. There are a spread of Y–Si bond distances ranging from 3.07–3.22 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to four In and three Si atoms. There are two shorter (3.09 Å) and two longer (3.35 Å) Y–In bond lengths. There are two shorter (2.99 Å) and one longer (3.00 Å) Y–Si bond lengths. In the third Y site, Y is bonded in a 7-coordinate geometry to three In and four Si atoms. There are one shorter (3.31 Å) and two longer (3.46 Å) Y–In bond lengths. There are two shorter (2.83 Å) and two longer (3.33 Å) Y–Si bond lengths. In the fourth Y site, Y is bonded in a 9-coordinate geometry to eight In and one Si atom. There are four shorter (3.36 Å) and four longer (3.44 Å) Y–In bond lengths. The Y–Si bond length is 3.51 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y and two In atoms. There are one shorter (2.94 Å) and one longer (3.06 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Y and four In atoms. Both In–In bond lengths are 2.97 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Y atoms to form MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with six YY8Mg4 cuboctahedra, edges with twelve MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.41 Å. In the second Mg site, Mg is bonded to four Mg and eight Y atoms to form MgY8Mg4 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with eight MgY6Mg6 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. There are two shorter (3.40 Å) and two longer (3.45 Å) Mg–Mg bond lengths. All Mg–Y bond lengths are 3.42 Å. In the third Mg site, Mg is bonded to eight Mg and four Y atoms to form MgY4Mg8 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Mg–Mg bond lengths are 3.45 Å. There are two shorter (3.39 Å) and two longer (3.44 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven YY4Mg8 cuboctahedra, edges with eleven MgY4Mg8 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. There are four shorter (3.41 Å) and four longer (3.45 Å) Y–Y bond lengths. In the second Y site, Y is bonded to eight Mg and four Y atoms to form YY4Mg8 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with twelve YY8Mg4 cuboctahedra, edges with seven MgY6Mg6 cuboctahedra, edges with eleven YY8Mg4 cuboctahedra, faces with eight YY8Mg4 cuboctahedra, and faces with twelve MgY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.45 Å. In the third Y site, Y is bonded to six Mg and six Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve MgY4Mg8 cuboctahedra, edges with six MgY4Mg8 cuboctahedra, edges with twelve YY8Mg4 cuboctahedra, faces with ten MgY6Mg6 cuboctahedra, and faces with ten YY8Mg4 cuboctahedra. Both Y–Y bond lengths are 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.32 Å) and four longer (3.38 Å) Mg–Mg bond lengths. There are two shorter (3.26 Å) and two longer (3.32 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Y atoms. Both Mg–Mg bond lengths are 3.29 Å. There are four shorter (3.37 Å) and two longer (3.42 Å) Mg–Y bond lengths. In the third Mg site, Mg is bonded in a 10-coordinate geometry to six Mg and four Y atoms. There are two shorter (3.34 Å) and two longer (3.46 Å) Mg–Y bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY6Mg6 cuboctahedra, edges with three equivalent YY8Mg4 cuboctahedra, and faces with twelve YY6Mg6 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.44–3.61 Å. In the second Y site, Y is bonded to four Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are four shorter (3.42 Å) and two longer (3.61 Å) Y–Y bond lengths. In the third Y site, Y is bonded to four Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with six equivalent YY8Mg4 cuboctahedra, edges with four equivalent YY8Mg4 cuboctahedra, and faces with fourteen YY6Mg6 cuboctahedra. Both Y–Y bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg by Materials Project

MgY crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.37–3.53 Å. There are a spread of Mg–Y bond distances ranging from 3.24–3.43 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Y atoms. There are two shorter (3.30 Å) and two longer (3.50 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.33–3.37 Å. In the third Mg site, Mg is bonded to six Mg and six Y atoms to form distorted MgY6Mg6 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with two equivalent MgY6Mg6 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.50 Å. There are a spread of Mg–Y bond distances ranging from 3.42–3.51 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY6Mg6 cuboctahedra, edges with five YY6Mg6 cuboctahedra, faces with four equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.47–3.53 Å. In the second Y site, Y is bonded to six Mg and six Y atoms to form distorted YY6Mg6 cuboctahedra that share corners with twelve YY7Mg5 cuboctahedra, edges with two equivalent MgY6Mg6 cuboctahedra, edges with nine YY7Mg5 cuboctahedra, faces with five equivalent MgY6Mg6 cuboctahedra, and faces with eight YY7Mg5 cuboctahedra. There are two shorter (3.44 Å) and two longer (3.50 Å) Y–Y bond lengths. In the third Y site, Y is bonded to five Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY6Mg6 cuboctahedra, corners with six equivalent YY7Mg5 cuboctahedra, edges with three equivalent MgY6Mg6 cuboctahedra, edges with eight YY7Mg5 cuboctahedra, faces with three equivalent MgY6Mg6 cuboctahedra, and faces with ten YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗