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DOE OSTI · 1701268

Materials Data on Ti2H2O3 by Materials Project

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Abstract

Ti2H2O3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ti2H2O3 sheet oriented in the (0, 0, 1) direction. Ti2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.10 Å) and three longer (2.15 Å) Ti–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ti2+ and one H1+ atom. In the second O2- site, O2- is bonded to six equivalent Ti2+ atoms to form edge-sharing OTi6 octahedra.

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36 MATERIALS SCIENCEcrystal structureH-O-TiTi2H2O3

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2020-05-03. Materials Data on Ti2H2O3 by Materials Project. https://doi.org/10.17188/1701268

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