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DOE OSTI · 1282089

Materials Data on Ca3TiNiO6 by Materials Project

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Abstract

Ca3TiNiO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.77 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share faces with two equivalent NiO6 pentagonal pyramids. All Ti–O bond lengths are 1.97 Å. Ni2+ is bonded to six equivalent O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent TiO6 octahedra. All Ni–O bond lengths are 2.18 Å. O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Ti4+, and one Ni2+ atom.

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36 MATERIALS SCIENCECa-Ni-O-TiCa3TiNiO6crystal structure

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2020-07-15. Materials Data on Ca3TiNiO6 by Materials Project. https://doi.org/10.17188/1282089

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