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DOE OSTI2020

Materials Data on Y6N2O5 by Materials Project

Y6N2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded to one N and five O atoms to form YNO5 octahedra that share corners with six YNO5 octahedra and edges with nine YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the second Y site, Y is bonded to two N and four O atoms to form YN2O4 octahedra that share corners with five YN2O4 octahedra and edges with ten YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are one shorter (2.36 Å) and one longer (2.48 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.40 Å. In the third Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fourth Y site, Y is bonded to three N and three O atoms to form a mixture of corner and edge-sharing YN3O3 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are two shorter (2.39 Å) and one longer (2.42 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.34–2.49 Å. In the fifth Y site, Y is bonded to one N and five O atoms to form a mixture of corner and edge-sharing YNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Y–N bond length is 2.39 Å. There are a spread of Y–O bond distances ranging from 2.36–2.44 Å. In the sixth Y site, Y is bonded to two N and four O atoms to form a mixture of corner and edge-sharing YN2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.35 Å) and one longer (2.49 Å) Y–N bond lengths. There are a spread of Y–O bond distances ranging from 2.33–2.41 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the second N site, N is bonded to six Y atoms to form NY6 octahedra that share corners with two equivalent NY6 octahedra, corners with three OY5 square pyramids, edges with three equivalent NY6 octahedra, and edges with eight OY5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent O sites. In the first O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths. In the third O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O site, O is bonded to five Y atoms to form OY5 square pyramids that share a cornercorner with one NY6 octahedra, corners with five OY5 square pyramids, edges with five NY6 octahedra, and edges with three OY5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O is bonded to five Y atoms to form OY5 square pyramids that share corners with two NY6 octahedra, corners with five OY5 square pyramids, edges with three NY6 octahedra, and edges with four OY5 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the sixth O site, O is bonded in a square co-planar geometry to four Y atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) O–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2CoNi5 by Materials Project

Y2CoNi5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.95 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.07 Å) Y–Ni bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to three equivalent Co and nine Ni atoms. All Y–Co bond lengths are 2.94 Å. There are six shorter (2.86 Å) and three longer (3.08 Å) Y–Ni bond lengths. In the fifth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Co and fifteen Ni atoms. All Y–Co bond lengths are 2.87 Å. There are three shorter (2.87 Å) and twelve longer (3.18 Å) Y–Ni bond lengths. In the sixth Y site, Y is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–3.19 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Y and nine Ni atoms to form distorted CoY3Ni9 cuboctahedra that share corners with three equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with six equivalent CoY3Ni9 cuboctahedra, a faceface with one CoY6Ni6 cuboctahedra, and faces with twenty-one NiY5Co2Ni5 cuboctahedra. There are a spread of Co–Ni bond distances ranging from 2.44–2.87 Å. In the second Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with fifteen NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, a faceface with one CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.52 Å) Co–Ni bond lengths. In the third Co site, Co is bonded to six Y and six Ni atoms to form CoY6Ni6 cuboctahedra that share corners with three equivalent CoY3Ni9 cuboctahedra, corners with twelve NiY5CoNi6 cuboctahedra, edges with six equivalent CoY6Ni6 cuboctahedra, and faces with nineteen NiY5CoNi6 cuboctahedra. There are three shorter (2.51 Å) and three longer (2.53 Å) Co–Ni bond lengths. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the second Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5CoNi6 cuboctahedra, edges with eight NiY5CoNi6 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5CoNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.49 Å. In the third Ni site, Ni is bonded to three equivalent Y, three equivalent Co, and six Ni atoms to form distorted NiY3Co3Ni6 cuboctahedra that share corners with six CoY3Ni9 cuboctahedra, corners with twelve NiY5Co2Ni5 cuboctahedra, edges with six equivalent NiY3Co3Ni6 cuboctahedra, faces with four CoY3Ni9 cuboctahedra, and faces with eighteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.44 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.46 Å. In the sixth Ni site, Ni is bonded to five Y, one Co, and six Ni atoms to form distorted NiY5CoNi6 cuboctahedra that share corners with two equivalent CoY6Ni6 cuboctahedra, corners with fifteen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with three equivalent CoY6Ni6 cuboctahedra, and faces with eleven NiY5Co2Ni5 cuboctahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded to five Y, two Co, and five Ni atoms to form NiY5Co2Ni5 cuboctahedra that share corners with four CoY3Ni9 cuboctahedra, corners with seventeen NiY5Co2Ni5 cuboctahedra, edges with eight NiY5Co2Ni5 cuboctahedra, faces with six CoY3Ni9 cuboctahedra, and faces with fourteen NiY5Co2Ni5 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16B4C8I19 by Materials Project

Y16B4C8I19 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Y16B4C8I19 sheet oriented in the (0, 1, 0) direction. there are sixteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.04–3.37 Å. In the second Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.43 Å. In the fourth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.03–3.25 Å. In the fifth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.29 Å. In the sixth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.53–2.61 Å. There are one shorter (3.22 Å) and one longer (3.30 Å) Y–I bond lengths. In the seventh Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two C+3.62- and four I1- atoms. Both Y–C bond lengths are 2.40 Å. There are a spread of Y–I bond distances ranging from 3.05–3.33 Å. In the eighth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to three C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.29–2.55 Å. There are one shorter (3.11 Å) and one longer (3.27 Å) Y–I bond lengths. In the ninth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.27 Å. There are a spread of Y–I bond distances ranging from 3.01–3.29 Å. In the tenth Y3+ site, Y3+ is bonded to one C+3.62- and five I1- atoms to form distorted YCI5 octahedra that share corners with two equivalent YCI5 octahedra and a cornercorner with one YC2I3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–61°. The Y–C bond length is 2.26 Å. There are a spread of Y–I bond distances ranging from 3.06–3.25 Å. In the eleventh Y3+ site, Y3+ is bonded in a 1-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.30–2.56 Å. There are a spread of Y–I bond distances ranging from 3.15–3.51 Å. In the twelfth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to four C+3.62- and two I1- atoms. There are a spread of Y–C bond distances ranging from 2.52–2.60 Å. There are one shorter (3.21 Å) and one longer (3.32 Å) Y–I bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to two C+3.62- and three I1- atoms to form distorted corner-sharing YC2I3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–68°. There are one shorter (2.42 Å) and one longer (2.45 Å) Y–C bond lengths. There are a spread of Y–I bond distances ranging from 3.02–3.15 Å. In the fourteenth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three C+3.62- and three I1- atoms. There are a spread of Y–C bond distances ranging from 2.28–2.59 Å. There are a spread of Y–I bond distances ranging from 3.13–3.51 Å. In the fifteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.51–2.65 Å. The Y–I bond length is 3.10 Å. In the sixteenth Y3+ site, Y3+ is bonded in a 5-coordinate geometry to four C+3.62- and one I1- atom. There are a spread of Y–C bond distances ranging from 2.50–2.64 Å. The Y–I bond length is 3.12 Å. There are four inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. In the second B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. Both B–C bond lengths are 1.60 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to two C+3.62- atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–C bond length. There are eight inequivalent C+3.62- sites. In the first C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the second C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the third C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fourth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the fifth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the sixth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the seventh C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. In the eighth C+3.62- site, C+3.62- is bonded in a 6-coordinate geometry to five Y3+ and one B atom. There are nineteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Y3+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the sixth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eleventh I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Y3+ atoms. In the fifteenth I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two Y3+ atoms. In the sixteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Y3+ atoms. In the seventeenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the eighteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Y3+ atoms. In the nineteenth I1- site, I1- is bonded in a 1-coordinate geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y14(InRh)3 by Materials Project

Y14Rh3In3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three equivalent Rh and three In atoms. There are one shorter (2.78 Å) and two longer (2.89 Å) Y–Rh bond lengths. There are one shorter (3.11 Å) and two longer (3.48 Å) Y–In bond lengths. In the second Y site, Y is bonded in a distorted L-shaped geometry to two Rh and two In atoms. Both Y–Rh bond lengths are 2.86 Å. There are one shorter (3.51 Å) and one longer (3.58 Å) Y–In bond lengths. In the third Y site, Y is bonded in a distorted single-bond geometry to one Rh and three In atoms. The Y–Rh bond length is 2.73 Å. There are one shorter (3.29 Å) and two longer (3.58 Å) Y–In bond lengths. In the fourth Y site, Y is bonded in a distorted bent 150 degrees geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 2.80 Å. Both Y–In bond lengths are 3.64 Å. In the fifth Y site, Y is bonded in a distorted linear geometry to two equivalent In atoms. Both Y–In bond lengths are 3.30 Å. In the sixth Y site, Y is bonded in a distorted T-shaped geometry to one Rh and two In atoms. The Y–Rh bond length is 3.41 Å. There are one shorter (3.13 Å) and one longer (3.37 Å) Y–In bond lengths. In the seventh Y site, Y is bonded in a 4-coordinate geometry to two equivalent Rh and two equivalent In atoms. Both Y–Rh bond lengths are 3.47 Å. Both Y–In bond lengths are 3.41 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to eight Y atoms. In the second Rh site, Rh is bonded in a 6-coordinate geometry to eight Y and one In atom. The Rh–In bond length is 3.14 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Y and one In atom to form a mixture of corner and face-sharing InY11In cuboctahedra. The In–In bond length is 3.12 Å. In the second In site, In is bonded to ten Y and two equivalent Rh atoms to form a mixture of distorted corner and face-sharing InY10Rh2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sc2TiCo10 by Materials Project

Y2Sc2TiCo10 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m 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 four Ti and twelve Co atoms. There are one shorter (3.04 Å) and three longer (3.05 Å) Y–Ti bond lengths. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Co atoms. The Y–Sc bond length is 3.07 Å. All Y–Ti bond lengths are 3.02 Å. All Y–Co bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.06 Å) Y–Sc bond lengths. There are nine shorter (2.90 Å) and three longer (2.96 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.08 Å) Y–Sc bond lengths. There are a spread of Y–Co bond distances ranging from 2.90–2.94 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are three shorter (2.89 Å) and nine longer (2.92 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are a spread of Sc–Co bond distances ranging from 2.89–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to one Y, three equivalent Sc, and twelve Co atoms. All Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Co bond distances ranging from 2.86–2.90 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Co atoms. The Sc–Ti bond length is 2.96 Å. There are a spread of Sc–Co bond distances ranging from 2.87–2.90 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Y, one Sc, and twelve Co atoms. There are a spread of Ti–Co bond distances ranging from 2.86–2.96 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are six shorter (2.89 Å) and six longer (2.90 Å) Ti–Co bond lengths. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three Y, three Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.51 Å. In the second Co site, Co is bonded to one Y, three Sc, two equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoYSc3Ti2Co6 cuboctahedra. There are one shorter (2.46 Å) and five longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Y, three Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six CoYSc3Ti2Co6 cuboctahedra, and faces with eighteen CoY3Ti3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.49 Å. In the fourth Co site, Co is bonded to six Sc and six Co atoms to form CoSc6Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoSc6Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the sixth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the seventh Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoY3Ti3Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. In the eighth Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Ti3Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the ninth Co site, Co is bonded to two equivalent Y, four Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY2Sc4Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Y, two equivalent Sc, one Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc2TiCo6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Si12C by Materials Project

Y20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.05 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Y–Si bond lengths. In the fifth Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.93–3.50 Å. In the sixth Y site, Y is bonded in a 1-coordinate geometry to four Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.95–3.26 Å. The Y–C bond length is 2.46 Å. In the seventh Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.49 Å. In the eighth Y site, Y is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.94–3.66 Å. The Y–C bond length is 2.48 Å. There are four 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 9-coordinate geometry to nine Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. C is bonded in an octahedral geometry to six Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa6Y6 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.68 Å) and three longer (3.77 Å) La–La bond lengths. All La–Y bond lengths are 3.70 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa6Y6 cuboctahedra, edges with twelve YLa6Y6 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with fifteen LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.68 Å. All La–Y bond lengths are 3.65 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa9Y3 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.68 Å. There are three shorter (3.67 Å) and three longer (3.73 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with three equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with six equivalent LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. There are three shorter (3.56 Å) and six longer (3.68 Å) Y–Y bond lengths. In the second Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with eight LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the third Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa6Y6 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.68 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa6Y6 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with seven YLa3Y9 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.65 Å. All Y–Y bond lengths are 3.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaY by Materials Project

LaY is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with twelve YLa3Y9 cuboctahedra, edges with six equivalent YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with eight YLa3Y9 cuboctahedra, and faces with twelve LaLa9Y3 cuboctahedra. There are six shorter (3.69 Å) and three longer (3.73 Å) La–La bond lengths. All La–Y bond lengths are 3.63 Å. In the second La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa6Y6 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the third La site, La is bonded to nine La and three equivalent Y atoms to form LaLa9Y3 cuboctahedra that share corners with three equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa6Y6 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All La–La bond lengths are 3.69 Å. All La–Y bond lengths are 3.67 Å. In the fourth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. In the fifth La site, La is bonded to six equivalent La and six Y atoms to form LaLa6Y6 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with twelve LaLa9Y3 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with thirteen YLa3Y9 cuboctahedra. All La–La bond lengths are 3.69 Å. There are three shorter (3.60 Å) and three longer (3.67 Å) La–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with six equivalent LaLa6Y6 cuboctahedra, edges with fifteen YLa6Y6 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. There are three shorter (3.54 Å) and six longer (3.69 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the third Y site, Y is bonded to three equivalent La and nine Y atoms to form YLa3Y9 cuboctahedra that share corners with six equivalent YLa3Y9 cuboctahedra, corners with nine LaLa6Y6 cuboctahedra, edges with nine LaLa9Y3 cuboctahedra, edges with twelve YLa3Y9 cuboctahedra, faces with seven LaLa9Y3 cuboctahedra, and faces with twelve YLa3Y9 cuboctahedra. All Y–Y bond lengths are 3.69 Å. In the fourth Y site, Y is bonded to six La and six equivalent Y atoms to form YLa6Y6 cuboctahedra that share corners with six equivalent LaLa9Y3 cuboctahedra, corners with nine YLa3Y9 cuboctahedra, edges with nine YLa3Y9 cuboctahedra, edges with twelve LaLa9Y3 cuboctahedra, faces with six equivalent YLa6Y6 cuboctahedra, and faces with thirteen LaLa9Y3 cuboctahedra. All Y–La bond lengths are 3.67 Å. All Y–Y bond lengths are 3.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9C4I8O by Materials Project

Y9C4OI8 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y9C4OI8 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.49 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.00 Å) and two longer (3.34 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.57 Å) and two longer (2.60 Å) Y–C bond lengths. There are two shorter (3.13 Å) and one longer (3.26 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.67 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.47 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.08 Å) and one longer (3.67 Å) Y–I bond lengths. In the fifth Y site, Y is bonded to three C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.53 Å) and two longer (2.58 Å) Y–C bond lengths. There are one shorter (3.08 Å) and two longer (3.26 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. In the second C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the third I site, I is bonded in a 1-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Te2 by Materials Project

Y7Te2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Y sites. In the first Y site, Y is bonded in a 11-coordinate geometry to eleven Y atoms. There are a spread of Y–Y bond distances ranging from 3.30–3.87 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to two equivalent Y and three Te atoms. There are one shorter (3.11 Å) and two longer (3.13 Å) Y–Te bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to three equivalent Y and two equivalent Te atoms. Both Y–Te bond lengths are 3.11 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to one Y and four Te atoms. There are a spread of Y–Te bond distances ranging from 3.14–3.66 Å. In the fifth Y site, Y is bonded in a distorted single-bond geometry to two equivalent Y and one Te atom. The Y–Te bond length is 3.27 Å. In the sixth Y site, Y is bonded in a distorted single-bond geometry to one Y and one Te atom. The Y–Te bond length is 3.29 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.06 Å) and two longer (3.09 Å) Y–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to seven Y atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Cd45 by Materials Project

Y11Cd45 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.15–3.40 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.81 Å. In the third Y site, Y is bonded in a 4-coordinate geometry to sixteen Cd atoms. There are four shorter (3.27 Å) and twelve longer (3.38 Å) Y–Cd bond lengths. In the fourth Y site, Y is bonded in a 3-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.26–3.52 Å. In the fifth Y site, Y is bonded in a 10-coordinate geometry to sixteen Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.16–3.67 Å. There are fourteen inequivalent Cd sites. In the first Cd site, Cd is bonded in a 9-coordinate geometry to five Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.02–3.12 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to four equivalent Y and twelve equivalent Cd atoms. All Cd–Cd bond lengths are 3.36 Å. In the third Cd site, Cd is bonded to three Y and nine Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY3Cd9 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.78–3.17 Å. In the fourth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. There are two shorter (2.88 Å) and two longer (3.05 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded to four Y and eight Cd atoms to form a mixture of distorted corner, edge, and face-sharing CdY4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.81–3.32 Å. In the sixth Cd site, Cd is bonded in a 3-coordinate geometry to three Y and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.00–3.29 Å. In the seventh Cd site, Cd is bonded to four Y and eight Cd atoms to form distorted CdY4Cd8 cuboctahedra that share corners with two equivalent CdY3Cd9 cuboctahedra, edges with two equivalent CdY4Cd8 cuboctahedra, and faces with twelve CdY3Cd9 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to three equivalent Y and eight Cd atoms. There are one shorter (3.03 Å) and one longer (3.14 Å) Cd–Cd bond lengths. In the ninth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. The Cd–Cd bond length is 3.01 Å. In the tenth Cd site, Cd is bonded in a 12-coordinate geometry to three Y and nine Cd atoms. In the eleventh Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Y and four Cd atoms. In the twelfth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Cd atoms. In the thirteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. All Cd–Y bond lengths are 3.45 Å. All Cd–Cd bond lengths are 3.07 Å. In the fourteenth Cd site, Cd is bonded in a 11-coordinate geometry to four Y and seven Cd atoms. There are one shorter (3.14 Å) and three longer (3.25 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Co5 by Materials Project

Y8Co5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Y sites. In the first Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.19 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–2.96 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. There are a spread of Y–Co bond distances ranging from 2.87–3.15 Å. In the fourth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–2.89 Å. In the fifth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.56 Å. In the sixth Y site, Y is bonded in a 4-coordinate geometry to five Co atoms. There are a spread of Y–Co bond distances ranging from 2.76–3.62 Å. In the seventh Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.80–3.20 Å. In the eighth Y site, Y is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Y–Co bond distances ranging from 2.74–3.34 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.31 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Y and one Co atom. The Co–Co bond length is 2.43 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to seven Y and two Co atoms. In the fifth Co site, Co is bonded in a 8-coordinate geometry to seven Y and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.59 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.58 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.58 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.55 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.34–2.50 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.32–2.58 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to four Ca and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa4Co square pyramids. In the eighth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted face, edge, and corner-sharing OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(YS2)11 by Materials Project

Pr4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.07 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.45 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.80 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, edges with five SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Pr and three Y atoms. In the fourth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and an edgeedge with one SPrY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr3Y2 trigonal bipyramids, edges with five SPr2Y3 square pyramids, an edgeedge with one SPr3Y2 trigonal bipyramid, and edges with two equivalent SPrY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, and edges with three SPr3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with six SPr2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SPr2Y3 square pyramids, edges with six SPr2Y3 trigonal bipyramids, and edges with three SPrY3 trigonal pyramids. In the eighth S site, S is bonded to one Pr and three Y atoms to form SPrY3 trigonal pyramids that share corners with four SPr2Y3 square pyramids, corners with two SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, edges with three SPr2Y3 square pyramids, and edges with five SPr2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Mg3Ge8 by Materials Project

Mg3Y7Ge8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to five Ge atoms to form distorted corner-sharing MgGe5 square pyramids. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.73–3.15 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.78–3.08 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.31 Å. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.96–3.35 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.30 Å. In the fourth Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.98–3.33 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.07 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.05 Å. In the seventh Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.84–3.06 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three Mg, four Y, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to one Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.60 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. The Ge–Ge bond length is 2.74 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two Mg, six Y, and one Ge atom. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to one Mg, seven Y, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Mg, five Y, and one Ge atom. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Mg, six Y, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4(YS2)11 by Materials Project

Ce4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.92–3.06 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.43 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Y–S bond distances ranging from 2.70–2.89 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.79 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.80 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.66–2.78 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Y–S bond lengths are 2.75 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 trigonal bipyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two SCeY3 trigonal pyramids, an edgeedge with one SCe2Y3 square pyramid, edges with five SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Ce and three Y atoms. In the fourth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with six SCe2Y3 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, edges with two SCe2Y3 trigonal bipyramids, and an edgeedge with one SCeY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with two equivalent SCe2Y3 square pyramids, corners with four SCe3Y2 trigonal bipyramids, edges with five SCe2Y3 square pyramids, an edgeedge with one SCe3Y2 trigonal bipyramid, and edges with two equivalent SCeY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Ce and three Y atoms to form SCe2Y3 square pyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe3Y2 trigonal bipyramids, corners with two equivalent SCeY3 trigonal pyramids, edges with four SCe2Y3 square pyramids, and edges with three SCe3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with six SCe2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SCe2Y3 square pyramids, edges with six SCe2Y3 trigonal bipyramids, and edges with three SCeY3 trigonal pyramids. In the eighth S site, S is bonded to one Ce and three Y atoms to form SCeY3 trigonal pyramids that share corners with four SCe2Y3 square pyramids, corners with two SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 square pyramids, and edges with two equivalent SCe3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SCe2Y3 trigonal bipyramids, corners with five SCeY3 trigonal pyramids, edges with three SCe2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Ce and two equivalent Y atoms to form distorted SCe3Y2 trigonal bipyramids that share corners with four SCe2Y3 square pyramids, corners with two equivalent SCe2Y3 trigonal bipyramids, a cornercorner with one SCeY3 trigonal pyramid, edges with three SCe2Y3 square pyramids, and edges with five SCe2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Y3(CoO6)4 by Materials Project

Ca9Y3(CoO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.62 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.64 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.63 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the seventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. In the eighth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the ninth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.61 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.58 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.54 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.82–1.95 Å. In the second Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the third Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. In the fourth Co site, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 1.84–1.92 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with four OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the second O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa4Co square pyramids. In the third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with four OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the fourth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Y, and one Co atom. In the sixth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the seventh O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the eighth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the ninth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with three OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the tenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa2Y2Co square pyramids, and faces with three OCa3YCo square pyramids. In the eleventh O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa3YCo square pyramids. In the twelfth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the thirteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fourteenth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids. In the fifteenth O site, O is bonded to two Ca, two Y, and one Co atom to form distorted OCa2Y2Co square pyramids that share corners with thirteen OCa4Co square pyramids, edges with five OCa3YCo square pyramids, and faces with two OCa2Y2Co square pyramids. In the sixteenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the seventeenth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with thirteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the eighteenth O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with four OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the nineteenth O site, O is bonded to two Ca, two Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa2Y2Co square pyramids. In the twentieth O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa3YCo square pyramids, edges with five OCa4Co square pyramids, and faces with three OCa3YCo square pyramids. In the twenty-first O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa2Y2Co square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa2Y2Co square pyramids. In the twenty-second O site, O is bonded to four Ca and one Co atom to form distorted OCa4Co square pyramids that share corners with twelve OCa3YCo square pyramids, edges with five OCa3YCo square pyramids, and faces with three OCa4Co square pyramids. In the twenty-third O site, O is bonded to three Ca, one Y, and one Co atom to form distorted OCa3YCo square pyramids that share corners with fourteen OCa4Co square pyramids, edges with five OCa2Y2Co square pyramids, and faces with two OCa3YCo square pyramids. In the twenty-fourth O site, O is bonded to three Ca, one Y, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OCa3YCo square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY by Materials Project

YPr is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with twelve YPr3Y9 cuboctahedra, edges with six equivalent YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with eight YPr3Y9 cuboctahedra, and faces with twelve PrPr9Y3 cuboctahedra. There are six shorter (3.67 Å) and three longer (3.72 Å) Pr–Pr bond lengths. All Pr–Y bond lengths are 3.60 Å. In the second Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr6Y6 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. In the third Pr site, Pr is bonded to nine Pr and three equivalent Y atoms to form PrPr9Y3 cuboctahedra that share corners with three equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr6Y6 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. All Pr–Y bond lengths are 3.62 Å. In the fourth Pr site, Pr is bonded to six equivalent Pr and six Y atoms to form PrPr6Y6 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with twelve PrPr9Y3 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with twelve YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with thirteen YPr3Y9 cuboctahedra. All Pr–Pr bond lengths are 3.67 Å. There are three shorter (3.62 Å) and three longer (3.64 Å) Pr–Y bond lengths. There are four inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with six equivalent PrPr6Y6 cuboctahedra, edges with fifteen YPr6Y6 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. There are three shorter (3.57 Å) and six longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr3Y9 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the third Y site, Y is bonded to three equivalent Pr and nine Y atoms to form YPr3Y9 cuboctahedra that share corners with six equivalent YPr3Y9 cuboctahedra, corners with nine PrPr6Y6 cuboctahedra, edges with nine PrPr9Y3 cuboctahedra, edges with twelve YPr3Y9 cuboctahedra, faces with seven PrPr9Y3 cuboctahedra, and faces with twelve YPr3Y9 cuboctahedra. All Y–Y bond lengths are 3.67 Å. In the fourth Y site, Y is bonded to six Pr and six equivalent Y atoms to form YPr6Y6 cuboctahedra that share corners with six equivalent PrPr9Y3 cuboctahedra, corners with nine YPr3Y9 cuboctahedra, edges with nine YPr6Y6 cuboctahedra, edges with twelve PrPr9Y3 cuboctahedra, faces with six equivalent YPr6Y6 cuboctahedra, and faces with thirteen PrPr9Y3 cuboctahedra. All Y–Pr bond lengths are 3.62 Å. All Y–Y bond lengths are 3.67 Å.

36 MATERIALS SCIENCE↗