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DOE OSTI2020

Materials Data on Y5Ga3 by Materials Project

Y5Ga3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to five Ga atoms to form a mixture of distorted face, edge, and corner-sharing YGa5 trigonal bipyramids. There are a spread of Y–Ga bond distances ranging from 3.07–3.21 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to six Ga atoms. There are a spread of Y–Ga bond distances ranging from 3.04–3.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight Y and one Ga atom. The Ga–Ga bond length is 2.66 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y15TmO24 by Materials Project

TmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.32 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are four shorter (2.30 Å) and two longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the third O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3Tm trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY15O24 by Materials Project

SmY15O24 is Spinel-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with six YO6 octahedra and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sm–O bond distances ranging from 2.31–2.40 Å. There are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the third O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form distorted OSmY3 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OSmY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted edge and corner-sharing OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OSmY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ta5O28 by Materials Project

Y11Ta5O28 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.65 Å. In the second 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 45°. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Y–O bond distances ranging from 2.22–2.48 Å. In the fourth 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 an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the fifth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.69 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 2.30–2.73 Å. In the seventh Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 hexagonal pyramids that share corners with two equivalent TaO6 octahedra, edges with two equivalent TaO6 octahedra, and edges with two equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.18–2.64 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.62 Å. In the ninth 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 TaO7 pentagonal bipyramid, edges with two equivalent TaO6 octahedra, and an edgeedge with one TaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–O bond distances ranging from 2.28–2.37 Å. There are three 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 two equivalent TaO6 octahedra, a cornercorner with one TaO7 pentagonal bipyramid, corners with three YO7 pentagonal bipyramids, an edgeedge with one YO7 hexagonal pyramid, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the second Ta+4.60+ site, Ta+4.60+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share a cornercorner with one YO7 hexagonal pyramid, corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one TaO7 pentagonal bipyramid, and edges with three YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–69°. There are a spread of Ta–O bond distances ranging from 1.98–2.18 Å. In the third Ta+4.60+ site, Ta+4.60+ is bonded to seven O2- atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, edges with two equivalent YO7 hexagonal pyramids, edges with two equivalent TaO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ta–O bond distances ranging from 1.99–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Ta+4.60+ atom. In the third O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY3Ta tetrahedra, an edgeedge with one OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with twelve OY4 tetrahedra and an edgeedge with one OY3Ta tetrahedra. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with five OY3Ta tetrahedra. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the seventh O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eleven OY3Ta tetrahedra, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the eighth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with nine OY4 tetrahedra, edges with three OY3Ta tetrahedra, and an edgeedge with one OY2Ta2 trigonal pyramid. In the ninth O2- site, O2- is bonded to two Y3+ and two equivalent Ta+4.60+ atoms to form a mixture of distorted edge and corner-sharing OY2Ta2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Y3+ and three Ta+4.60+ atoms to form distorted OYTa3 tetrahedra that share corners with eight OY3Ta tetrahedra, corners with two equivalent OY2Ta2 trigonal pyramids, and edges with three OY3Ta tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Ta+4.60+ atoms. In the twelfth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with ten OY3Ta tetrahedra, a cornercorner with one OY2Ta2 trigonal pyramid, and edges with five OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with fourteen OY4 tetrahedra and edges with three OY3Ta tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with eight OY3Ta tetrahedra and edges with three OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form distorted OY3Ta tetrahedra that share corners with eight OY3Ta tetrahedra and edges with four OY4 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Y3+ and one Ta+4.60+ atom to form a mixture of distorted edge and corner-sharing OY3Ta tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Y3+ and two Ta+4.60+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two equivalent Ta+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Si5Rh3 by Materials Project

Y2Rh3Si5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to seven Rh and ten Si atoms. There are a spread of Y–Rh bond distances ranging from 3.09–3.49 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.33 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to four equivalent Y and six Si atoms. There are a spread of Rh–Si bond distances ranging from 2.44–2.68 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Y and five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.49 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Rh atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to four equivalent Y, three Rh, and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y, three Rh, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Fe17C by Materials Project

Y2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Y–Fe bond distances ranging from 3.00–3.33 Å. The Y–C bond length is 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.64 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Y and nine Fe atoms to form FeY3Fe9 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with six FeY3Fe9 cuboctahedra, faces with seven FeY3Fe9 cuboctahedra, and a faceface with one CY2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 65–70°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form FeY2Fe10 cuboctahedra that share corners with eight FeY3Fe9 cuboctahedra, corners with two equivalent CY2Fe4 octahedra, edges with four equivalent FeY3Fe9 cuboctahedra, and faces with eight FeY3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–Fe bond lengths are 2.44 Å. In the fifth Fe site, Fe is bonded to two equivalent Y and ten Fe atoms to form distorted FeY2Fe10 cuboctahedra that share corners with twelve FeY3Fe9 cuboctahedra, edges with four equivalent FeY3Fe9 cuboctahedra, faces with eight FeY3Fe9 cuboctahedra, and faces with two equivalent CY2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.46 Å. The Fe–C bond length is 1.84 Å. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Y and ten Fe atoms. The Fe–Fe bond length is 2.50 Å. C is bonded to two equivalent Y and four Fe atoms to form CY2Fe4 octahedra that share corners with ten FeY2Fe10 cuboctahedra and faces with eight FeY3Fe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYMg6 by Materials Project

BaMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Y atoms to form BaY2Mg10 cuboctahedra that share corners with four equivalent MgBa2Mg10 cuboctahedra, corners with six equivalent BaY2Mg10 cuboctahedra, edges with two equivalent MgBa2Mg10 cuboctahedra, edges with four equivalent YBa2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.39–3.54 Å. Both Ba–Y bond lengths are 3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.35–3.46 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YBa2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YBa2Mg10 cuboctahedra, edges with four equivalent MgBa2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent BaY2Mg10 cuboctahedra. There are four shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.54 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, seven Mg, and two equivalent Y atoms. There are two shorter (3.41 Å) and one longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.31 Å. In the fourth Mg site, Mg is bonded to two equivalent Ba and ten Mg atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent BaY2Mg10 cuboctahedra, corners with six equivalent MgBa2Mg10 cuboctahedra, edges with two equivalent BaY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YBa2Mg10 cuboctahedra. Y is bonded to two equivalent Ba and ten Mg atoms to form YBa2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YBa2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent BaY2Mg10 cuboctahedra, faces with two equivalent BaY2Mg10 cuboctahedra, faces with two equivalent YBa2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YC3O8 by Materials Project

YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.67 Å. There are three inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.18 Å. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the second O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the sixth O site, O is bonded in a distorted linear geometry to one Y and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a distorted linear geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YN3O10 by Materials Project

YN3O10 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one YN3O10 ribbon oriented in the (0, 1, 0) direction. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.52 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.33 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Y atom. In the second O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the fourth O site, O is bonded in a single-bond geometry to one N atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one N atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Y and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one N atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one N atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one Y and one N atom. In the tenth O site, O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Y–Ge bond distances ranging from 3.06–3.54 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.76–3.00 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ge atoms. All Ge–Ge bond lengths are 2.85 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Y2O5 by Materials Project

Tb2Y2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five O atoms. There are four shorter (2.17 Å) and one longer (2.60 Å) Tb–O bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Y–O bond lengths are 2.40 Å. In the second Y site, Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.76 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Tb and two equivalent Y atoms to form OTb2Y2 tetrahedra that share corners with two equivalent OTb2Y4 octahedra, corners with ten equivalent OTb2Y2 tetrahedra, and edges with five equivalent OTb2Y2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second O site, O is bonded to two equivalent Tb and four equivalent Y atoms to form OTb2Y4 octahedra that share corners with four equivalent OTb2Y4 octahedra, corners with eight equivalent OTb2Y2 tetrahedra, and edges with four equivalent OTb2Y4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbYMg6 by Materials Project

RbMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Y atoms to form distorted RbY2Mg10 cuboctahedra that share corners with four equivalent MgRb2Mg10 cuboctahedra, corners with six equivalent RbY2Mg10 cuboctahedra, edges with two equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent YRb2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.53 Å. Both Rb–Y bond lengths are 3.62 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.31–3.43 Å. There are one shorter (3.25 Å) and one longer (3.61 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent YRb2Mg10 cuboctahedra, corners with six equivalent MgY2Mg10 cuboctahedra, edges with two equivalent YRb2Mg10 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent RbY2Mg10 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.44 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.53 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.32–3.44 Å. Both Mg–Y bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with four equivalent RbY2Mg10 cuboctahedra, corners with six equivalent MgRb2Mg10 cuboctahedra, edges with two equivalent RbY2Mg10 cuboctahedra, edges with four equivalent MgY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with four MgY2Mg10 cuboctahedra, and faces with six equivalent YRb2Mg10 cuboctahedra. Y is bonded to two equivalent Rb and ten Mg atoms to form YRb2Mg10 cuboctahedra that share corners with four equivalent MgY2Mg10 cuboctahedra, corners with six equivalent YRb2Mg10 cuboctahedra, edges with two equivalent MgY2Mg10 cuboctahedra, edges with four equivalent RbY2Mg10 cuboctahedra, faces with two equivalent RbY2Mg10 cuboctahedra, faces with two equivalent YRb2Mg10 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YC3O8 by Materials Project

YC3O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.18–2.71 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a linear geometry to two O atoms. Both C–O bond lengths are 1.17 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.29 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a linear geometry to one Y and one C atom. In the third O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Y and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Y and one C atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Al3Ir)3 by Materials Project

Y2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Ir and eleven Al atoms. There are a spread of Y–Ir bond distances ranging from 3.43–3.47 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.63 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.57–2.62 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y and three Ir atoms. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSi3 by Materials Project

YSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.27 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (2.98 Å) and eight longer (3.03 Å) Y–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.48 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Y and five Si atoms. There are one shorter (2.43 Å) and two longer (2.69 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrYMg6 by Materials Project

SrMg6Y crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Y2Mg8 cuboctahedra, and faces with four equivalent YMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.38–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Y atoms to form distorted MgSr2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgSr2Y2Mg8 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with six equivalent MgSr2Y2Mg8 cuboctahedra. There are six shorter (3.40 Å) and two longer (3.41 Å) Mg–Mg bond lengths. There are one shorter (3.37 Å) and one longer (3.38 Å) Mg–Y bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.20–3.56 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.32 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, eight Mg, and two equivalent Y atoms. Both Mg–Y bond lengths are 3.31 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Y2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YBCO7 by Materials Project

YBCO7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.63 Å. B is bonded in a 4-coordinate geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to one Y and one B atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Y and one C atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Y and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom. The O–O bond length is 1.45 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Y and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Y, one B, and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(Al3Pd)3 by Materials Project

Y2(PdAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to six Pd and eleven Al atoms. There are two shorter (3.46 Å) and four longer (3.49 Å) Y–Pd bond lengths. There are a spread of Y–Al bond distances ranging from 3.07–3.21 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.58–2.67 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Pd–Al bond distances ranging from 2.57–2.66 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y and two equivalent Pd atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Y, three Pd, and one Al atom. The Al–Al bond length is 2.86 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Y, three Pd, and five Al atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pd, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗