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DOE OSTI2020

Materials Data on BaYb2O4 by Materials Project

BaYb2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to four equivalent O2- atoms to form BaO4 tetrahedra that share corners with twelve equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. All Ba–O bond lengths are 2.52 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent BaO4 tetrahedra and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.33 Å. O2- is bonded to one Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBaYb3 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaYb2O4 by Materials Project

BaYb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.87 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Yb–O bond distances ranging from 2.28–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three equivalent Yb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Yb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Yb3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3Yb4O9 by Materials Project

Ba3Yb4O9 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.69 Å) and three longer (2.79 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.72 Å) and three longer (2.78 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are three shorter (2.67 Å) and three longer (3.21 Å) Ba–O bond lengths. There are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.34 Å) Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.31 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.39 Å) Yb–O bond lengths. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.28 Å) and three longer (2.34 Å) Yb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Yb3+ atoms to form distorted OBaYb3 tetrahedra that share corners with four equivalent OBaYb3 tetrahedra, corners with four equivalent OBa3Yb2 trigonal bipyramids, edges with two equivalent OBaYb3 tetrahedra, and an edgeedge with one OBa3Yb2 trigonal bipyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and three Yb3+ atoms. In the third O2- site, O2- is bonded to three Ba2+ and two Yb3+ atoms to form distorted OBa3Yb2 trigonal bipyramids that share corners with four equivalent OBaYb3 tetrahedra, corners with two equivalent OBa3Yb2 trigonal bipyramids, an edgeedge with one OBaYb3 tetrahedra, and edges with four equivalent OBa3Yb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗