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DOE OSTI2020

Materials Data on Y2Ga2Co15 by Materials Project

Y2Co15Ga2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Y–Co bond distances ranging from 2.94–3.25 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to eighteen Co and two equivalent Ga atoms. There are a spread of Y–Co bond distances ranging from 3.01–3.16 Å. Both Y–Ga bond lengths are 2.83 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.55 Å. The Co–Ga bond length is 2.66 Å. In the second Co site, Co is bonded to three Y, eight Co, and one Ga atom to form a mixture of distorted face, edge, and corner-sharing CoY3GaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.56 Å. The Co–Ga bond length is 2.66 Å. In the third Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form CoY2Ga2Co8 cuboctahedra that share corners with twenty-two CoY3GaCo8 cuboctahedra, edges with ten CoY2Ga2Co8 cuboctahedra, and faces with eighteen CoY3GaCo8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.53 Å. In the fourth Co site, Co is bonded to two equivalent Y, eight Co, and two equivalent Ga atoms to form a mixture of face, edge, and corner-sharing CoY2Ga2Co8 cuboctahedra. All Co–Co bond lengths are 2.42 Å. Both Co–Ga bond lengths are 2.54 Å. In the fifth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.35 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the sixth Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. There are one shorter (2.34 Å) and one longer (2.50 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.73 Å. In the seventh Co site, Co is bonded to two Y, eight Co, and two equivalent Ga atoms to form distorted CoY2Ga2Co8 cuboctahedra that share corners with twenty-four CoY3GaCo8 cuboctahedra, edges with five CoY2Ga2Co8 cuboctahedra, and faces with twenty-one CoY3GaCo8 cuboctahedra. Both Co–Ga bond lengths are 2.73 Å. Ga is bonded in a 4-coordinate geometry to one Y, twelve Co, and one Ga atom. The Ga–Ga bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY3Fe34 by Materials Project

SmY3Fe34 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.96–3.22 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to twenty Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.20 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.28 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to eighteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.36–2.79 Å. In the second 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 2.36–2.79 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Sm, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.62 Å. In the fourth Fe site, Fe is bonded to one Sm, two Y, and nine Fe atoms to form FeSmY2Fe9 cuboctahedra that share corners with fifteen FeSmY2Fe9 cuboctahedra, edges with eight FeY3Fe9 cuboctahedra, and faces with ten FeSmY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.52 Å. In the fifth Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY3Fe9 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.60 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded to one Sm, one Y, and ten Fe atoms to form a mixture of edge, face, and corner-sharing FeSmYFe10 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two Y and ten Fe atoms. There are one shorter (2.47 Å) and one longer (2.58 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3NiGe2 by Materials Project

Y3NiGe2 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 6-coordinate geometry to one Ni and five Ge atoms. The Y–Ni bond length is 2.84 Å. There are a spread of Y–Ge bond distances ranging from 2.98–3.19 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Y–Ni bond lengths are 2.81 Å. There are a spread of Y–Ge bond distances ranging from 2.99–3.63 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.02 Å) Y–Ni bond lengths. There are a spread of Y–Ge bond distances ranging from 2.99–3.07 Å. Ni is bonded in a 9-coordinate geometry to six Y and three Ge atoms. There are one shorter (2.48 Å) and two longer (2.50 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Y and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(NiTe)2 by Materials Project

Y5(NiTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Ni and four equivalent Te atoms. There are two shorter (2.86 Å) and one longer (2.91 Å) Y–Ni bond lengths. There are two shorter (3.34 Å) and two longer (3.37 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.97 Å) Y–Ni bond lengths. There are one shorter (3.15 Å) and two longer (3.24 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a square co-planar geometry to two Ni and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.17 Å) Y–Ni bond lengths. Both Y–Te bond lengths are 3.17 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Y and two equivalent Ni atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(CoTe)2 by Materials Project

Y5(CoTe)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to three Co and four equivalent Te atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Y–Co bond lengths. There are two shorter (3.33 Å) and two longer (3.35 Å) Y–Te bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.85 Å) and one longer (2.92 Å) Y–Co bond lengths. There are one shorter (3.15 Å) and two longer (3.20 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.95 Å) and one longer (3.26 Å) Y–Co bond lengths. Both Y–Te bond lengths are 3.18 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Both Co–Co bond lengths are 2.38 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5B4Rh15 by Materials Project

Y5Rh15B4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with four equivalent BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.90–2.99 Å. In the second Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight BRh6 octahedra. There are a spread of Y–Rh bond distances ranging from 2.96–2.98 Å. In the third Y site, Y is bonded to twelve Rh atoms to form YRh12 cuboctahedra that share corners with twelve YRh12 cuboctahedra, faces with six YRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. There are eight shorter (2.96 Å) and four longer (2.98 Å) Y–Rh bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted single-bond geometry to four equivalent Y and one B atom. The Rh–B bond length is 2.05 Å. In the second Rh site, Rh is bonded to four equivalent Y and two B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. There are one shorter (2.10 Å) and one longer (2.20 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded to four equivalent Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.11 Å. In the fourth Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.12 Å. In the sixth Rh site, Rh is bonded to four Y and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhY4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. Both Rh–B bond lengths are 2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with five BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second B site, B is bonded to six Rh atoms to form BRh6 octahedra that share corners with six BRh6 octahedra and faces with eight YRh12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErAl6 by Materials Project

ErYAl6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent ErAl12 cuboctahedra, and faces with five YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, a faceface with one ErAl12 cuboctahedra, and faces with seven YAl12 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.07–3.12 Å. In the third Er site, Er is bonded to twelve Al atoms to form distorted ErAl12 cuboctahedra that share corners with three equivalent YAl12 cuboctahedra, corners with six equivalent ErAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.13 Å) Er–Al bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are a spread of Y–Al bond distances ranging from 3.02–3.13 Å. In the second Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with nine YAl12 cuboctahedra and faces with seven ErAl12 cuboctahedra. There are six shorter (3.02 Å) and six longer (3.13 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form distorted YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, and faces with four ErAl12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.13 Å) Y–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.74–2.88 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.73–2.87 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Er, one Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Er, three Y, and six Al atoms. There are two shorter (2.73 Å) and two longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 12-coordinate geometry to three Er, one Y, and four Al atoms. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Er, two Y, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YEr2Al9 by Materials Project

Er2YAl9 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are six shorter (2.96 Å) and six longer (3.06 Å) Er–Al bond lengths. In the second Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlY2Er2Al8 cuboctahedra, faces with two ErAl12 cuboctahedra, faces with six YAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the third Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlYEr3Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. In the fourth Er site, Er is bonded to twelve Al atoms to form ErAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with twelve AlY2Er2Al8 cuboctahedra, edges with six equivalent AlYEr3Al8 cuboctahedra, faces with three equivalent YAl12 cuboctahedra, faces with five ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are a spread of Er–Al bond distances ranging from 3.05–3.08 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with three equivalent ErAl12 cuboctahedra, corners with nine YAl12 cuboctahedra, edges with twelve AlYEr3Al8 cuboctahedra, faces with six ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Y–Al bond distances ranging from 2.97–3.06 Å. In the second Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with six equivalent ErAl12 cuboctahedra, corners with six equivalent YAl12 cuboctahedra, edges with twelve equivalent AlYEr3Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlYEr3Al8 cuboctahedra. There are six shorter (2.98 Å) and six longer (3.06 Å) Y–Al bond lengths. In the third Y site, Y is bonded to twelve Al atoms to form YAl12 cuboctahedra that share corners with twelve YAl12 cuboctahedra, edges with twelve equivalent AlY2Er2Al8 cuboctahedra, faces with six equivalent ErAl12 cuboctahedra, and faces with six equivalent AlY2Er2Al8 cuboctahedra. There are six shorter (2.97 Å) and six longer (3.06 Å) Y–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.92–3.06 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to two Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Y, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.92 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 10-coordinate geometry to four Er and six Al atoms. There are two shorter (2.75 Å) and two longer (2.92 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded to two equivalent Er, two Y, and eight Al atoms to form distorted AlY2Er2Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent ErAl12 cuboctahedra, edges with four YAl12 cuboctahedra, edges with four equivalent AlY2Er2Al8 cuboctahedra, faces with two equivalent ErAl12 cuboctahedra, faces with two YAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. All Al–Al bond lengths are 3.05 Å. In the seventh Al site, Al is bonded to three Er, one Y, and eight Al atoms to form distorted AlYEr3Al8 cuboctahedra that share corners with four ErAl12 cuboctahedra, corners with fourteen AlYEr3Al8 cuboctahedra, edges with two equivalent YAl12 cuboctahedra, edges with four ErAl12 cuboctahedra, edges with four equivalent AlYEr3Al8 cuboctahedra, a faceface with one YAl12 cuboctahedra, faces with three ErAl12 cuboctahedra, and faces with six AlYEr3Al8 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.06 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Y atoms to form distorted MgY10Mg2 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with eight equivalent YY7Mg5 cuboctahedra, edges with ten equivalent MgY10Mg2 cuboctahedra, faces with four equivalent MgY10Mg2 cuboctahedra, and faces with sixteen YY7Mg5 cuboctahedra. Both Mg–Mg bond lengths are 3.49 Å. There are a spread of Mg–Y bond distances ranging from 3.39–3.55 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve equivalent YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.57 Å. In the second Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra. Both Y–Y bond lengths are 3.43 Å. In the third Y site, Y is bonded to five equivalent Mg and seven Y atoms to form YY7Mg5 cuboctahedra that share corners with six equivalent MgY10Mg2 cuboctahedra, corners with twelve YY7Mg5 cuboctahedra, edges with four equivalent MgY10Mg2 cuboctahedra, edges with fourteen YY7Mg5 cuboctahedra, faces with eight equivalent MgY10Mg2 cuboctahedra, and faces with twelve YY7Mg5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa3NiGe by Materials Project

YNiGa3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four equivalent Ni, eight Ga, and four equivalent Ge atoms. All Y–Ni bond lengths are 3.37 Å. There are four shorter (3.17 Å) and four longer (3.35 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Ga and four equivalent Ge atoms to form distorted YGa8Ge4 cuboctahedra that share corners with four equivalent YGa8Ge4 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Y, four equivalent Ga, and one Ge atom. All Ni–Ga bond lengths are 2.35 Å. The Ni–Ge bond length is 2.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 3.14 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.98 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. All Ga–Ga bond lengths are 2.98 Å. Both Ga–Ge bond lengths are 2.97 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Y and eight Ga atoms to form distorted GeY4Ga8 cuboctahedra that share corners with four equivalent GeY4Ga8 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5P12Ru19 by Materials Project

Y5Ru19P12 crystallizes in the hexagonal P-62m 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 ten Ru and six P atoms. There are a spread of Y–Ru bond distances ranging from 3.05–3.35 Å. There are four shorter (3.05 Å) and two longer (3.09 Å) Y–P bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are six shorter (3.14 Å) and three longer (3.15 Å) Y–Ru bond lengths. All Y–P bond lengths are 2.98 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent P atoms. All Ru–P bond lengths are 2.31 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.84 Å) and four longer (2.89 Å) Ru–Ru bond lengths. There are one shorter (2.28 Å) and four longer (2.79 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Y, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.82 Å. There are two shorter (2.30 Å) and two longer (2.34 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.81 Å. There are a spread of Ru–P bond distances ranging from 2.37–2.41 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Y, five Ru, and four P atoms. The Ru–Ru bond length is 2.74 Å. There are a spread of Ru–P bond distances ranging from 2.30–2.51 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Y and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Y and seven Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSiRh2 by Materials Project

YRh2Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to one Y and nine equivalent Rh atoms. The Y–Y bond length is 3.23 Å. There are three shorter (3.01 Å) and six longer (3.12 Å) Y–Rh bond lengths. In the second Y site, Y is bonded in a 6-coordinate geometry to two equivalent Y, twelve equivalent Rh, and six Si atoms. All Y–Rh bond lengths are 3.32 Å. All Y–Si bond lengths are 3.21 Å. Rh is bonded in a 12-coordinate geometry to five Y, four equivalent Rh, and three Si atoms. All Rh–Rh bond lengths are 2.78 Å. There are two shorter (2.42 Å) and one longer (2.55 Å) Rh–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms. In the second Si site, Si is bonded in a distorted cuboctahedral geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe14B by Materials Project

Y2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to sixteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.00–3.19 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Y–Fe bond distances ranging from 3.04–3.36 Å. The Y–B bond length is 2.87 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with ten FeY2Fe10 cuboctahedra, edges with two FeY3Fe9 cuboctahedra, and faces with eleven FeY2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.37–2.64 Å. In the second Fe site, Fe is bonded to three Y and nine Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeY3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.77 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to two Y and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.69–2.74 Å. In the fourth Fe site, Fe is bonded in a distorted single-bond geometry to two Y, seven Fe, and one B atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.07 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Y, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded to four Y and eight Fe atoms to form FeY4Fe8 cuboctahedra that share corners with twenty FeY2Fe10 cuboctahedra and faces with twelve FeY3Fe9 cuboctahedra. B is bonded in a 6-coordinate geometry to one Y and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4CdRu by Materials Project

Y4RuCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 3.47 Å. Both Y–Cd bond lengths are 3.30 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Y–Ru bond lengths are 2.85 Å. All Y–Cd bond lengths are 3.48 Å. In the third Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent Cd atoms. Both Y–Ru bond lengths are 2.78 Å. Both Y–Cd bond lengths are 3.51 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded to nine Y and three equivalent Cd atoms to form a mixture of corner and face-sharing CdY9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg16Cu5 by Materials Project

Y5Cu5Mg16 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 2.81 Å. In the third Mg site, Mg is bonded in a water-like geometry to one Mg and two equivalent Cu atoms. The Mg–Mg bond length is 3.22 Å. Both Mg–Cu bond lengths are 2.71 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. There are two shorter (3.19 Å) and one longer (3.28 Å) Mg–Mg bond lengths. The Mg–Cu bond length is 2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Cu atoms. There are a spread of Mg–Cu bond distances ranging from 2.75–2.85 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Y atom to form distorted face-sharing MgYMg11 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.38 Å. The Mg–Y bond length is 3.78 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to three equivalent Mg and one Cu atom. The Mg–Cu bond length is 2.78 Å. In the ninth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.99 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to one Mg and four Cu atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.98 Å) and four longer (3.01 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Bi3 by Materials Project

Y5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded to five Bi atoms to form distorted YBi5 square pyramids that share corners with five equivalent YBi6 octahedra, corners with four equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi6 octahedra, edges with two equivalent YBi5 square pyramids, an edgeedge with one YBi5 trigonal bipyramid, a faceface with one YBi6 octahedra, and a faceface with one YBi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Y–Bi bond distances ranging from 3.18–3.27 Å. In the second Y site, Y is bonded to six Bi atoms to form distorted YBi6 octahedra that share corners with five equivalent YBi5 square pyramids, corners with six equivalent YBi5 trigonal bipyramids, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, faces with two equivalent YBi6 octahedra, and a faceface with one YBi5 square pyramid. There are a spread of Y–Bi bond distances ranging from 3.14–3.46 Å. In the third Y site, Y is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Y–Bi bond distances ranging from 3.12–3.53 Å. In the fourth Y site, Y is bonded to five Bi atoms to form distorted YBi5 trigonal bipyramids that share corners with six equivalent YBi6 octahedra, corners with four equivalent YBi5 square pyramids, edges with two equivalent YBi6 octahedra, an edgeedge with one YBi5 square pyramid, edges with two equivalent YBi5 trigonal bipyramids, and a faceface with one YBi5 square pyramid. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Y–Bi bond distances ranging from 3.15–3.40 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Y atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4InIr by Materials Project

Y4IrIn crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 2.83 Å. Both Y–In bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent In atoms. Both Y–Ir bond lengths are 3.48 Å. Both Y–In bond lengths are 3.26 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent In atoms. All Y–Ir bond lengths are 2.86 Å. All Y–In bond lengths are 3.49 Å. Ir is bonded in a 6-coordinate geometry to nine Y atoms. In is bonded in a 12-coordinate geometry to nine Y and three equivalent In atoms. All In–In bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5U2O12 by Materials Project

U2Y5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the second U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.20 Å. In the third U+4.50+ site, U+4.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 2.14–2.18 Å. In the fourth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.62 Å. In the fifth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.16–2.65 Å. In the sixth U+4.50+ site, U+4.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.17–2.64 Å. There are fifteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.68 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.67 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.65 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.65 Å. In the sixth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.72 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.69 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.70 Å. In the ninth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.65 Å. In the tenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the eleventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.69 Å. In the twelfth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.71 Å. In the thirteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.69 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.70 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the tenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twelfth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the sixteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the nineteenth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twentieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the twenty-first O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY3U tetrahedra and edges with three OY4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the thirtieth O2- site, O2- is bonded to one U+4.50+ and three Y3+ atoms to form OY3U tetrahedra that share corners with six OY4 tetrahedra and edges with three OY3U tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one U+4.50+ and three Y3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two U+4.50+ and two Y3+ atoms.

36 MATERIALS SCIENCE↗