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DOE OSTI · 1698631

Materials Data on Ti4S8N by Materials Project

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Abstract

(TiS2)8N2 is trigonal omega-derived structured and crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ammonia molecule and two TiS2 sheets oriented in the (0, 0, 1) direction. In each TiS2 sheet, Ti+3.75+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are three shorter (2.42 Å) and three longer (2.44 Å) Ti–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Ti+3.75+ atoms.

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36 MATERIALS SCIENCEcrystal structureN-S-TiTi4S8N

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2020-05-05. Materials Data on Ti4S8N by Materials Project. https://doi.org/10.17188/1698631

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