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DOE OSTI2020

Materials Data on Y3Lu by Materials Project

LuY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Y atoms to form LuY12 cuboctahedra that share corners with six equivalent LuY12 cuboctahedra, corners with twelve equivalent YY8Lu4 cuboctahedra, edges with eighteen equivalent YY8Lu4 cuboctahedra, faces with eight equivalent LuY12 cuboctahedra, and faces with twelve equivalent YY8Lu4 cuboctahedra. There are six shorter (3.51 Å) and six longer (3.62 Å) Lu–Y bond lengths. Y is bonded to four equivalent Lu and eight equivalent Y atoms to form YY8Lu4 cuboctahedra that share corners with four equivalent LuY12 cuboctahedra, corners with fourteen equivalent YY8Lu4 cuboctahedra, edges with six equivalent LuY12 cuboctahedra, edges with twelve equivalent YY8Lu4 cuboctahedra, faces with four equivalent LuY12 cuboctahedra, and faces with sixteen equivalent YY8Lu4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.53–3.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3MnAu5 by Materials Project

Y3MnAu5 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Y–Au bond distances ranging from 2.92–3.27 Å. Mn is bonded in a 8-coordinate geometry to eight Au atoms. There are a spread of Mn–Au bond distances ranging from 2.70–2.98 Å. There are four inequivalent Au sites. In the first Au site, Au is bonded in an octahedral geometry to six equivalent Y atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to six equivalent Y and two equivalent Mn atoms. In the third Au site, Au is bonded in a 4-coordinate geometry to six equivalent Y and one Mn atom. In the fourth Au site, Au is bonded in a 7-coordinate geometry to five equivalent Y and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdYCo4 by Materials Project

GdYCo4 is Cubic Laves-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Y and twelve Co atoms. There are two shorter (3.16 Å) and two longer (3.18 Å) Gd–Y bond lengths. There are a spread of Gd–Co bond distances ranging from 3.02–3.04 Å. Y is bonded in a 12-coordinate geometry to four equivalent Gd and twelve Co atoms. There are a spread of Y–Co bond distances ranging from 3.02–3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are two shorter (2.58 Å) and four longer (2.59 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Gd, three equivalent Y, and six Co atoms to form a mixture of corner, edge, and face-sharing CoGd3Y3Co6 cuboctahedra. There are one shorter (2.59 Å) and one longer (2.60 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Ga5S21 by Materials Project

Y9Ga5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, edges with two YS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one GaS6 octahedra. There are a spread of Y–S bond distances ranging from 2.78–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.74–3.02 Å. In the third Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with three YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Y–S bond distances ranging from 2.75–2.98 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.03 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share a cornercorner with one GaS6 octahedra, corners with four YS7 pentagonal bipyramids, corners with two GaS4 tetrahedra, an edgeedge with one YS7 pentagonal bipyramid, and an edgeedge with one GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Y–S bond distances ranging from 2.75–3.00 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and edges with two YS7 pentagonal bipyramids. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three YS7 pentagonal bipyramids and an edgeedge with one YS7 pentagonal bipyramid. There are a spread of Ga–S bond distances ranging from 2.27–2.30 Å. In the third Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids and faces with three equivalent YS7 pentagonal bipyramids. All Ga–S bond lengths are 2.49 Å. In the fourth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.26 Å) and three longer (2.94 Å) Ga–S bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six S2- atoms. There are three shorter (2.25 Å) and three longer (2.96 Å) Ga–S bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six S2- atoms to form GaS6 octahedra that share corners with three equivalent YS7 pentagonal bipyramids. There are three shorter (2.48 Å) and three longer (2.49 Å) Ga–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga tetrahedra that share corners with three SY3Ga2 square pyramids and corners with three SY3Ga trigonal pyramids. In the eighth S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga tetrahedra that share corners with three SY3Ga2 square pyramids and corners with three SY3Ga trigonal pyramids. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom. In the tenth S2- site, S2- is bonded to three Y3+ and two Ga3+ atoms to form distorted SY3Ga2 square pyramids that share corners with three SY3Ga tetrahedra, a cornercorner with one SY3Ga trigonal pyramid, edges with two equivalent SY3Ga trigonal pyramids, and faces with two equivalent SY3Ga2 square pyramids. In the eleventh S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga trigonal pyramids that share a cornercorner with one SY3Ga2 square pyramid, corners with three SY3Ga tetrahedra, edges with two equivalent SY3Ga2 square pyramids, and edges with two equivalent SY3Ga trigonal pyramids. In the twelfth S2- site, S2- is bonded to three Y3+ and two Ga3+ atoms to form distorted SY3Ga2 square pyramids that share corners with three SY3Ga tetrahedra, a cornercorner with one SY3Ga trigonal pyramid, edges with two equivalent SY3Ga trigonal pyramids, and faces with two equivalent SY3Ga2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Y3+ and one Ga3+ atom to form distorted SY3Ga trigonal pyramids that share a cornercorner with one SY3Ga2 square pyramid, corners with three SY3Ga tetrahedra, edges with two equivalent SY3Ga2 square pyramids, and edges with two equivalent SY3Ga trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to three Y3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3C4 by Materials Project

Y3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share corners with two equivalent YC6 octahedra, corners with four equivalent YC7 pentagonal bipyramids, and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.62 Å) Y–C bond lengths. In the second Y3+ site, Y3+ is bonded to six C+2.25- atoms to form YC6 octahedra that share a cornercorner with one YC6 octahedra and edges with four equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–C bond distances ranging from 2.36–2.64 Å. In the third Y3+ site, Y3+ is bonded to seven C+2.25- atoms to form distorted YC7 pentagonal bipyramids that share a cornercorner with one YC6 octahedra, corners with two equivalent YC7 pentagonal bipyramids, edges with three YC6 octahedra, edges with two equivalent YC7 pentagonal bipyramids, and faces with two equivalent YC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Y–C bond distances ranging from 2.50–2.78 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven C+2.25- atoms. There are a spread of Y–C bond distances ranging from 2.36–2.86 Å. There are seven inequivalent C+2.25- sites. In the first C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form CY6 octahedra that share corners with nine CY6 octahedra and edges with eight CY5C octahedra. The corner-sharing octahedra tilt angles range from 0–85°. In the second C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both C–Y bond lengths are 2.36 Å. In the fourth C+2.25- site, C+2.25- is bonded to six Y3+ atoms to form a mixture of corner and edge-sharing CY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of C–Y bond distances ranging from 2.36–2.64 Å. In the fifth C+2.25- site, C+2.25- is bonded to five Y3+ and one C+2.25- atom to form a mixture of corner and edge-sharing CY5C octahedra. The corner-sharing octahedra tilt angles range from 3–85°. The C–C bond length is 1.35 Å. In the sixth C+2.25- site, C+2.25- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent C+2.25- atoms. In the seventh C+2.25- site, C+2.25- is bonded in a 6-coordinate geometry to five Y3+ and one C+2.25- atom. The C–C bond length is 1.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3LiY3P3CO15F2 by Materials Project

Na3LiY3CP3O15F2 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.89 Å. Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (1.98 Å) and three longer (2.54 Å) Li–O bond lengths. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. All Y–O bond lengths are 2.32 Å. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–F bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Y3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two equivalent Y3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Li1+, two Y3+, and one C4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg2 by Materials Project

Mg2Y is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with nine equivalent MgY5Mg7 cuboctahedra, corners with nine equivalent YY2Mg10 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with seven equivalent YY2Mg10 cuboctahedra, and faces with thirteen equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.32–3.37 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with eighteen equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with six equivalent YY2Mg10 cuboctahedra, and faces with fourteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YSbO7 by Materials Project

K2YSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of K–O bond distances ranging from 2.67–3.08 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YO6 octahedra, and edges with four equivalent SbO6 octahedra. There are four shorter (2.79 Å) and four longer (3.17 Å) K–O bond lengths. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.97 Å) and four longer (2.00 Å) Sb–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Y, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one YO8 hexagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Y–O bond distances ranging from 2.29–2.41 Å. In the second Y3+ site, Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with six TaO6 octahedra and edges with two equivalent YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.15–2.59 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Y–O bond distances ranging from 2.20–2.45 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.61 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.77 Å. In the sixth Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.23–2.43 Å. There are two inequivalent Ta+4.60+ sites. In the first Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are four shorter (1.98 Å) and two longer (2.06 Å) Ta–O bond lengths. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three TaO6 octahedra, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO8 hexagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ta–O bond distances ranging from 1.96–2.11 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 tetrahedra that share corners with seven OY2Ta2 tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and an edgeedge with one OY4 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form distorted OY2Ta2 trigonal pyramids that share corners with four OY2Ta2 tetrahedra and edges with three OY3Ta tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY4 tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with nine OY2Ta2 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the sixth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY4 tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with three OY3Ta tetrahedra. 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 in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the ninth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY2Ta2 tetrahedra, edges with two OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Te3N by Materials Project

Y3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) Y–N bond lengths. There are a spread of Y–Te bond distances ranging from 3.20–3.41 Å. In the second Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.04–3.22 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.06–3.29 Å. N3- is bonded to four Y3+ atoms to form edge-sharing NY4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg14VO16 by Materials Project

Mg14YVO16 is alpha Po-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.12–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, edges with two equivalent VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the fourth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent YO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.15–2.20 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one YO6 octahedra, an edgeedge with one VO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.25 Å. Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Y–O bond distances ranging from 2.19–2.27 Å. V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent YO6 octahedra, corners with two equivalent VO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 2.13–2.22 Å. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one Y atom to form OYMg5 octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to five Mg and one V atom to form OMg5V octahedra that share corners with six OYMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O site, O is bonded to four Mg and two equivalent Y atoms to form OY2Mg4 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to four Mg and two equivalent V atoms to form OMg4V2 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OY2Mg4 octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4V2 octahedra and edges with twelve OMg5V octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O site, O is bonded to four Mg, one Y, and one V atom to form OYMg4V octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the ninth O site, O is bonded to four Mg, one Y, and one V atom to form OYMg4V octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.19 Å) and two longer (2.24 Å) O–Mg bond lengths. In the tenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OYMg4V octahedra and edges with twelve OYMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMg3 by Materials Project

YMg3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.41 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Mg by Materials Project

MgY3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Y atoms to form MgY12 cuboctahedra that share corners with twelve equivalent MgY12 cuboctahedra, edges with twenty-four equivalent YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve equivalent YY8Mg4 cuboctahedra. All Mg–Y bond lengths are 3.50 Å. Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen equivalent YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen equivalent YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInCo2 by Materials Project

Co2YIn crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Y–Co bond distances ranging from 2.65–3.09 Å. There are four shorter (3.23 Å) and two longer (3.31 Å) Y–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Y, six Co, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CoY4In2Co6 cuboctahedra. There are four shorter (2.45 Å) and two longer (2.49 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.78 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Y, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.71 Å. In is bonded in a 12-coordinate geometry to six equivalent Y, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Ga3Ru)3 by Materials Project

Y2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.57–2.64 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.63 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Y, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–3.00 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Y, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Er3Al20O48 by Materials Project

Er3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YHo by Materials Project

HoY is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Y atoms to form HoY6Ho6 cuboctahedra that share corners with eighteen equivalent HoY6Ho6 cuboctahedra, edges with six equivalent HoY6Ho6 cuboctahedra, edges with twelve equivalent YY6Ho6 cuboctahedra, faces with eight equivalent HoY6Ho6 cuboctahedra, and faces with twelve equivalent YY6Ho6 cuboctahedra. All Ho–Ho bond lengths are 3.61 Å. All Ho–Y bond lengths are 3.54 Å. Y is bonded to six equivalent Ho and six equivalent Y atoms to form YY6Ho6 cuboctahedra that share corners with eighteen equivalent YY6Ho6 cuboctahedra, edges with six equivalent YY6Ho6 cuboctahedra, edges with twelve equivalent HoY6Ho6 cuboctahedra, faces with eight equivalent YY6Ho6 cuboctahedra, and faces with twelve equivalent HoY6Ho6 cuboctahedra. All Y–Y bond lengths are 3.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmY3 by Materials Project

PmY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Y atoms to form PmY12 cuboctahedra that share corners with six equivalent PmY12 cuboctahedra, corners with twelve equivalent YPm4Y8 cuboctahedra, edges with eighteen equivalent YPm4Y8 cuboctahedra, faces with eight equivalent PmY12 cuboctahedra, and faces with twelve equivalent YPm4Y8 cuboctahedra. There are six shorter (3.59 Å) and six longer (3.66 Å) Pm–Y bond lengths. Y is bonded to four equivalent Pm and eight equivalent Y atoms to form YPm4Y8 cuboctahedra that share corners with four equivalent PmY12 cuboctahedra, corners with fourteen equivalent YPm4Y8 cuboctahedra, edges with six equivalent PmY12 cuboctahedra, edges with twelve equivalent YPm4Y8 cuboctahedra, faces with four equivalent PmY12 cuboctahedra, and faces with sixteen equivalent YPm4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.58–3.68 Å.

36 MATERIALS SCIENCE↗