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DOE OSTI · 1711009

Materials Data on Ti11O14 by Materials Project

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Abstract

Ti11O14 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 2.09–2.12 Å. In the second Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.10 Å. In the third Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.03–2.14 Å. In the fourth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.07 Å) and two longer (2.15 Å) Ti–O bond lengths. In the fifth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.07 Å) and two longer (2.11 Å) Ti–O bond lengths. In the sixth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

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36 MATERIALS SCIENCEcrystal structureO-TiTi11O14

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2020-05-03. Materials Data on Ti11O14 by Materials Project. https://doi.org/10.17188/1711009

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