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DOE OSTI · 1743680

Materials Data on LiTi(SeO)2 by Materials Project

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Abstract

LiO2TiSe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiO2 sheet oriented in the (0, 0, 1) direction and one TiSe2 sheet oriented in the (0, 0, 1) direction. In the LiO2 sheet, Li is bonded in a distorted hexagonal planar geometry to six equivalent O atoms. There are two shorter (2.07 Å) and four longer (2.09 Å) Li–O bond lengths. O is bonded in a trigonal non-coplanar geometry to three equivalent Li atoms. In the TiSe2 sheet, Ti is bonded to six equivalent Se atoms to form edge-sharing TiSe6 octahedra. All Ti–Se bond lengths are 2.55 Å. Se is bonded in a distorted T-shaped geometry to three equivalent Ti atoms.

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36 MATERIALS SCIENCEcrystal structureLi-O-Se-TiLiTi(SeO)2

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2020-05-03. Materials Data on LiTi(SeO)2 by Materials Project. https://doi.org/10.17188/1743680

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