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DOE OSTI · 1276994

Materials Data on Ti4Te9I4O by Materials Project

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Abstract

Ti4Te9OI4 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four Ti4Te9OI4 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.76 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Te+1.11-, one O2-, and one I1- atom. There are a spread of Ti–Te bond distances ranging from 2.80–2.98 Å. The Ti–O bond length is 2.07 Å. The Ti–I bond length is 2.75 Å. There are five inequivalent Te+1.11- sites. In the first Te+1.11- site, Te+1.11- is bonded in a 6-coordinate geometry to four Ti4+ and two equivalent O2- atoms. There are one shorter (3.16 Å) and one longer (3.17 Å) Te–O bond lengths. In the second Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+, one Te+1.11-, and one I1- atom. The Te–Te bond length is 2.76 Å. The Te–I bond length is 3.58 Å. In the third Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fourth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ atoms. In the fifth Te+1.11- site, Te+1.11- is bonded in a 3-coordinate geometry to two Ti4+ and one Te+1.11- atom. O2- is bonded in a 4-coordinate geometry to four Ti4+ and two equivalent Te+1.11- atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Ti4+ and one Te+1.11- atom.

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36 MATERIALS SCIENCEcrystal structureI-O-Te-TiTi4Te9I4O

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2020-07-14. Materials Data on Ti4Te9I4O by Materials Project. https://doi.org/10.17188/1276994

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