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DOE OSTI2020

Materials Data on CaY2O4 by Materials Project

CaY2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent O2- atoms to form CaO4 tetrahedra that share corners with twelve equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Ca–O bond lengths are 2.31 Å. Y3+ is bonded to six equivalent O2- atoms to form YO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent YO6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OCaY3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaY2O4 by Materials Project

CaY2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–3.01 Å. Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Y–O bond distances ranging from 2.22–2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Ca2+ and four equivalent Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form distorted OCa2Y3 trigonal bipyramids that share corners with five equivalent OCa2Y2 tetrahedra, corners with two equivalent OCa2Y3 trigonal bipyramids, an edgeedge with one OCa2Y2 tetrahedra, and edges with five equivalent OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra, corners with ten equivalent OCa2Y3 trigonal bipyramids, and edges with two equivalent OCa2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaY2O4 by Materials Project

CaY2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.53–2.82 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Y–O bond distances ranging from 2.19–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Y–O bond distances ranging from 2.22–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Y3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Y3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing OCa2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYO3 by Materials Project

CaYO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent YO6 octahedra. All Ca–O bond lengths are 3.07 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent YO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–O bond lengths are 2.17 Å. O is bonded in a linear geometry to four equivalent Ca and two equivalent Y atoms.

36 MATERIALS SCIENCE↗