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DOE OSTI2020

Materials Data on CaTm2O4 by Materials Project

CaTm2O4 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 2.50–2.77 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.16–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tm–O bond distances ranging from 2.19–2.29 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 Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OCa2Tm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Tm3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTm2O4 by Materials Project

CaTm2O4 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 2.30–2.97 Å. Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Tm–O bond distances ranging from 2.18–2.33 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 Tm3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Tm3+ atoms to form OCa2Tm2 tetrahedra that share corners with two equivalent OCa2Tm2 tetrahedra, corners with ten equivalent OCa2Tm3 trigonal bipyramids, and edges with two equivalent OCa2Tm3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Tm3+ atoms to form distorted OCa2Tm3 trigonal bipyramids that share corners with five equivalent OCa2Tm2 tetrahedra, corners with two equivalent OCa2Tm3 trigonal bipyramids, an edgeedge with one OCa2Tm2 tetrahedra, and edges with five equivalent OCa2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTmO3 by Materials Project

CaTmO3 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 TmO6 octahedra. All Ca–O bond lengths are 3.02 Å. Tm is bonded to six equivalent O atoms to form TmO6 octahedra that share corners with six equivalent TmO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tm–O bond lengths are 2.14 Å. O is bonded in a distorted linear geometry to four equivalent Ca and two equivalent Tm atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaTm2O4 by Materials Project

CaTm2O4 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 TmO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. All Ca–O bond lengths are 2.30 Å. Tm3+ is bonded to six equivalent O2- atoms to form TmO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six equivalent TmO6 octahedra. All Tm–O bond lengths are 2.26 Å. O2- is bonded to one Ca2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing OCaTm3 trigonal pyramids.

36 MATERIALS SCIENCE↗