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DOE OSTI · 1262094

Materials Data on Ti4Cd(CuO4)3 by Materials Project

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Abstract

CdCu3Ti4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. 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 CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 40°. All Ti–O bond lengths are 1.98 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.97 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Cd–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ti4+, one Cu2+, and one Cd2+ atom.

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36 MATERIALS SCIENCECd-Cu-O-Ticrystal structureTi4Cd(CuO4)3

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2020-07-14. Materials Data on Ti4Cd(CuO4)3 by Materials Project. https://doi.org/10.17188/1262094

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