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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaGd2O4 by Materials Project

CaGd2O4 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 GdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Ca–O bond lengths are 2.32 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent GdO6 octahedra. There are two shorter (2.33 Å) and four longer (2.34 Å) Gd–O bond lengths. O2- is bonded to one Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCaGd3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGd2O4 by Materials Project

CaGd2O4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.30 Å) and four longer (2.65 Å) Ca–O bond lengths. Gd3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Gd–O bond distances ranging from 2.26–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form distorted OCa2Gd3 trigonal bipyramids that share corners with five equivalent OCa2Gd2 tetrahedra, corners with two equivalent OCa2Gd3 trigonal bipyramids, an edgeedge with one OCa2Gd2 tetrahedra, and edges with five equivalent OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Gd3+ atoms to form OCa2Gd2 tetrahedra that share corners with two equivalent OCa2Gd2 tetrahedra, corners with ten equivalent OCa2Gd3 trigonal bipyramids, and edges with two equivalent OCa2Gd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGd2O4 by Materials Project

CaGd2O4 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 2.55–2.87 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.21–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Gd–O bond distances ranging from 2.25–2.38 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 Gd3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OCa2Gd3 square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Ca2+ and three Gd3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Gd3 trigonal bipyramids.

36 MATERIALS SCIENCE↗