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DOE OSTI · 1197644

Materials Data on Ti4Cu2O by Materials Project

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Abstract

Ti4Cu2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four equivalent Cu and two equivalent O atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.12 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Ti–Cu bond lengths are 2.48 Å. Cu is bonded in a 12-coordinate geometry to nine Ti and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.70 Å. O is bonded to six equivalent Ti atoms to form corner-sharing OTi6 octahedra. The corner-sharing octahedral tilt angles are 35°.

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36 MATERIALS SCIENCEcrystal structureCu-O-TiTi4Cu2O

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2020-07-23. Materials Data on Ti4Cu2O by Materials Project. https://doi.org/10.17188/1197644

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