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DOE OSTI · 1686957

Materials Data on CaTi4(PdO4)3 by Materials Project

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Abstract

CaTi4(PdO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Ca–O bond lengths are 2.61 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 37°. All Ti–O bond lengths are 2.00 Å. Pd2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Ti4+, and one Pd2+ atom.

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36 MATERIALS SCIENCECa-O-Pd-TiCaTi4(PdO4)3crystal structure

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2020-05-03. Materials Data on CaTi4(PdO4)3 by Materials Project. https://doi.org/10.17188/1686957

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