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DOE OSTI2020

Materials Data on Y13Ho19O48 by Materials Project

Ho19Y13O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the seventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the ninth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the tenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the nineteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. 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 two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OYHo3 trigonal pyramids. In the second O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho3O24 by Materials Project

Ho3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ho–O bond lengths are 2.29 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.29 Å) and two longer (2.30 Å) Ho–O bond lengths. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.26–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three HoO6 octahedra, corners with three 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 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 HoO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. 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 HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 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 fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 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 HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four 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 distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 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 seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, and edges with six YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.30 Å) and five longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three HoO6 octahedra, and edges with three 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 a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.36 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 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 2.26–2.36 Å. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one HoO6 octahedra, corners with five YO6 octahedra, an edgeedge with one HoO6 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 thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, an edgeedge with one HoO6 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four 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 four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 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 one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the sixth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho 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 Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2Ho2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OY2Ho2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY3Ho trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ho3+ and three Y3+ atoms to form distorted OY3Ho trigonal pyramids that share corners with twelve OY2Ho2 trigonal pyramids and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Y13O24 by Materials Project

Gd3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.39 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. In the third Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are thirteen 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, edges with three GdO6 octahedra, and edges with three 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 second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four 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 third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 sixth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two GdO6 octahedra, corners with four 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 tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two GdO6 octahedra, corners with four YO6 octahedra, an edgeedge with one GdO6 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 eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with two GdO6 octahedra, and edges with four 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 twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one GdO6 octahedra, corners with five YO6 octahedra, an edgeedge with one GdO6 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 twenty-four 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 OGd2Y2 trigonal pyramids and edges with four OGdY3 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 OGd2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the third O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OGdY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Gd3+ and three Y3+ atoms to form distorted OGdY3 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OGd2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGd2Y2 trigonal pyramids and edges with four OGdY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form distorted OGd2Y2 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OGdY3 trigonal pyramids and edges with four OY4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to two Gd3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OGd2Y2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Tm3O24 by Materials Project

Tm3Y13O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 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 54–55°. There are a spread of Tm–O bond distances ranging from 2.26–2.28 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form TmO6 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°. All Tm–O bond lengths are 2.27 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form distorted TmO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Tm–O bond distances ranging from 2.24–2.31 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with three TmO6 octahedra, corners with three 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 second 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 three shorter (2.30 Å) and three 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 TmO6 octahedra, corners with five 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 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, 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 fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four 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 2.26–2.35 Å. In the sixth 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, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the seventh 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 55–57°. 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 distorted YO6 octahedra that share a cornercorner with one TmO6 octahedra, corners with five YO6 octahedra, edges with two TmO6 octahedra, and edges with four 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 ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six YO6 octahedra, edges with three TmO6 octahedra, and edges with three 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 tenth 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, edges with two TmO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four YO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the twelfth 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, 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 thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two TmO6 octahedra, corners with four 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. There are twenty-four 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 OY3Tm trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing OY2Tm2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the seventh O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the eighth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share corners with twelve OY3Tm trigonal pyramids and edges with four OY4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids, an edgeedge with one OY3Tm tetrahedra, and edges with three OY3Tm trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing OY3Tm trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3Tm trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share corners with twelve OY3Tm trigonal pyramids and edges with four OY2Tm2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form a mixture of corner and edge-sharing OY3Tm trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form OY3Tm trigonal pyramids that share corners with twelve OY4 trigonal pyramids and edges with four OY3Tm trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Tm3+ and two Y3+ atoms to form distorted OY2Tm2 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY2Tm2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form distorted OY4 trigonal pyramids that share a cornercorner with one OY3Tm tetrahedra, corners with eleven OY3Tm trigonal pyramids, and edges with four OY4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSeO3 by Materials Project

YSeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.18–2.49 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.47 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. In the second Se site, Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Y and one Se atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Y and one Se atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Y atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Y and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Y atoms. There are a spread of Mg–Y bond distances ranging from 3.29–3.34 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six equivalent Mg and four equivalent Y atoms. There are two shorter (3.60 Å) and two longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to two equivalent Mg and ten Y atoms to form a mixture of distorted corner, edge, and face-sharing YY10Mg2 cuboctahedra. There are four shorter (3.41 Å) and two longer (3.70 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Ga3Cu by Materials Project

Y2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 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 three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 2.93 Å. There are a spread of Y–Ga bond distances ranging from 3.01–3.39 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Y–Cu bond lengths are 3.18 Å. There are a spread of Y–Ga bond distances ranging from 2.99–3.37 Å. Cu is bonded in a 10-coordinate geometry to six Y and four Ga atoms. There are three shorter (2.55 Å) and one longer (3.13 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Cu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Y and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Y, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Al43W4 by Materials Project

Y6W4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to one Y, one W, and fifteen Al atoms. The Y–Y bond length is 3.44 Å. The Y–W bond length is 3.49 Å. There are a spread of Y–Al bond distances ranging from 3.06–3.44 Å. There are two inequivalent W sites. In the first W site, W is bonded in a distorted q6 geometry to two equivalent Y and ten Al atoms. There are a spread of W–Al bond distances ranging from 2.60–2.73 Å. In the second W site, W is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.68 Å) and six longer (2.86 Å) W–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to one Y, two W, and three equivalent Al atoms. There are one shorter (2.76 Å) and two longer (2.87 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Y and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–3.07 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.87 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a distorted linear geometry to two equivalent W atoms. In the fifth Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the sixth Al site, Al is bonded to three equivalent Y and nine Al atoms to form a mixture of face and corner-sharing AlY3Al9 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the seventh Al site, Al is bonded in a 1-coordinate geometry to two equivalent Y, one W, and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Co6Sn5 by Materials Project

Y3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted YCo4Sn8 cuboctahedra that share edges with two equivalent SnY4Co8 cuboctahedra and faces with two equivalent YCo4Sn8 cuboctahedra. All Y–Co bond lengths are 2.96 Å. All Y–Sn bond lengths are 3.43 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.96 Å) and four longer (3.21 Å) Y–Co bond lengths. There are a spread of Y–Sn bond distances ranging from 3.12–3.30 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to two equivalent Y, four equivalent Co, and four Sn atoms. All Co–Co bond lengths are 2.54 Å. There are two shorter (2.58 Å) and two longer (2.88 Å) Co–Sn bond lengths. In the second Co site, Co is bonded in a 10-coordinate geometry to three Y, three Co, and four Sn atoms. The Co–Co bond length is 2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.56–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Y, four Co, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded to four equivalent Y and eight Co atoms to form SnY4Co8 cuboctahedra that share edges with two equivalent YCo4Sn8 cuboctahedra and faces with two equivalent SnY4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYMg6 by Materials Project

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2As7Rh12 by Materials Project

Y2Rh12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.15 Å) Y–Rh bond lengths. There are three shorter (3.12 Å) and three longer (3.13 Å) Y–As bond lengths. In the second Y site, Y is bonded to six equivalent Rh and six equivalent As atoms to form distorted YAs6Rh6 cuboctahedra that share corners with twelve RhAs4 tetrahedra, edges with three equivalent RhAs4 tetrahedra, and faces with two equivalent YAs6Rh6 cuboctahedra. All Y–Rh bond lengths are 3.15 Å. There are three shorter (3.10 Å) and three longer (3.11 Å) Y–As bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.42–2.62 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Y and four As atoms. There are a spread of Rh–As bond distances ranging from 2.41–2.64 Å. In the third Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.41–2.52 Å. In the fourth Rh site, Rh is bonded to four As atoms to form distorted RhAs4 tetrahedra that share corners with four YAs6Rh6 cuboctahedra, corners with seven RhAs4 tetrahedra, an edgeedge with one YAs6Rh6 cuboctahedra, and edges with two equivalent RhAs4 tetrahedra. There are a spread of Rh–As bond distances ranging from 2.46–2.60 Å. There are three inequivalent As sites. In the first As site, As is bonded in a distorted octahedral geometry to six Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to five equivalent Mg and seven Y atoms. There are two shorter (3.43 Å) and three longer (3.56 Å) Mg–Mg bond lengths. There are a spread of Mg–Y bond distances ranging from 3.35–3.45 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with twelve YY8Mg4 cuboctahedra, edges with eleven YY9Mg3 cuboctahedra, and faces with thirteen YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.46–3.60 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve YY9Mg3 cuboctahedra, edges with nine YY8Mg4 cuboctahedra, and faces with fourteen YY9Mg3 cuboctahedra. There are one shorter (3.54 Å) and two longer (3.56 Å) Y–Y bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(SiB4)2 by Materials Project

Y5Si2B8 crystallizes in the tetragonal P4/mbm 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 nine B and three equivalent Si atoms. There are a spread of Y–B bond distances ranging from 2.64–2.97 Å. There are one shorter (3.07 Å) and two longer (3.13 Å) Y–Si bond lengths. In the second Y site, Y is bonded to two equivalent B and four equivalent Si atoms to form corner-sharing YSi4B2 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Y–B bond lengths are 2.74 Å. All Y–Si bond lengths are 2.91 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Y and five B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the second B site, B is bonded in a 3-coordinate geometry to six equivalent Y and three B atoms. The B–B bond length is 1.85 Å. In the third B site, B is bonded in a 9-coordinate geometry to five Y and four equivalent B atoms. Si is bonded in a 9-coordinate geometry to eight Y and one Si atom. The Si–Si bond length is 2.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YN3O14 by Materials Project

Y(NO4)3O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and two Y(NO4)3 clusters. In each Y(NO4)3 cluster, Y is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 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 1.22–1.31 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 1.21–1.31 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Y and one O atom. The O–O bond length is 1.24 Å. 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 distorted water-like geometry to one Y and one N atom. In the sixth O site, O is bonded in a distorted L-shaped 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 an L-shaped geometry to one Y and one N atom. In the ninth O site, O is bonded in an 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. In the eleventh O site, O is bonded in a single-bond geometry to one Y atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Mg by Materials Project

MgY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with four equivalent MgY12 cuboctahedra, corners with eight 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 YY8Mg4 cuboctahedra. There are eight shorter (3.48 Å) and four longer (3.50 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Mg and eight equivalent Y atoms to form YY8Mg4 cuboctahedra that share corners with four equivalent YY8Mg4 cuboctahedra, corners with eight equivalent MgY12 cuboctahedra, edges with twenty-four YY8Mg4 cuboctahedra, faces with six equivalent MgY12 cuboctahedra, and faces with twelve YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.48 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form YY8Mg4 cuboctahedra that share corners with twelve equivalent YY8Mg4 cuboctahedra, edges with eight equivalent MgY12 cuboctahedra, edges with sixteen YY8Mg4 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with fourteen YY8Mg4 cuboctahedra. All Y–Y bond lengths are 3.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Mg by Materials Project

MgY5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Y atoms to form MgY12 cuboctahedra that share corners with eighteen equivalent YY9Mg3 cuboctahedra, edges with six equivalent MgY12 cuboctahedra, edges with twelve equivalent YY10Mg2 cuboctahedra, faces with two equivalent MgY12 cuboctahedra, and faces with eighteen YY10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.58 Å) Mg–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to two equivalent Mg and ten Y atoms to form YY10Mg2 cuboctahedra that share corners with eighteen equivalent YY10Mg2 cuboctahedra, edges with four equivalent MgY12 cuboctahedra, edges with fourteen YY10Mg2 cuboctahedra, faces with four equivalent MgY12 cuboctahedra, and faces with sixteen YY10Mg2 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.48–3.64 Å. In the second Y site, Y is bonded to three equivalent Mg and nine Y atoms to form YY9Mg3 cuboctahedra that share corners with nine equivalent MgY12 cuboctahedra, corners with nine equivalent YY9Mg3 cuboctahedra, edges with eighteen YY10Mg2 cuboctahedra, faces with three equivalent MgY12 cuboctahedra, and faces with seventeen YY10Mg2 cuboctahedra. All Y–Y bond lengths are 3.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(ClO3)2 by Materials Project

Y3(O3Cl)2 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y3(O3Cl)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded to seven O atoms to form distorted edge-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.28–2.39 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four O and four equivalent Cl atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Y–O bond lengths. All Y–Cl bond lengths are 2.86 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Y atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Y atoms. In the fourth O site, O is bonded to four Y atoms to form corner-sharing OY4 tetrahedra. Cl is bonded in an L-shaped geometry to two equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Mg by Materials Project

MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Y atoms. There are a spread of Mg–Y bond distances ranging from 3.32–3.63 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form a mixture of distorted edge, face, and corner-sharing YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.50–3.58 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.58 Å.

36 MATERIALS SCIENCE↗