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DOE OSTI · 1319320

Materials Data on CaTi4O8 by Materials Project

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Abstract

CaTi4O8 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are two shorter (1.98 Å) and four longer (2.02 Å) Ti–O bond lengths. In the second Ti+3.50+ site, Ti+3.50+ is bonded to six equivalent O2- atoms to form edge-sharing TiO6 octahedra. All Ti–O bond lengths are 2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ti+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ti+3.50+ atoms.

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36 MATERIALS SCIENCECa-O-TiCaTi4O8crystal structure

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2020-05-03. Materials Data on CaTi4O8 by Materials Project. https://doi.org/10.17188/1319320

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