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DOE OSTI · 1662155

Materials Data on TiSiC7NCl3 by Materials Project

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Abstract

TiSiC7NCl3 is Hg_xSn structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSiC7NCl3 clusters. Ti4+ is bonded to one N3- and four Cl1- atoms to form distorted edge-sharing TiNCl4 trigonal bipyramids. The Ti–N bond length is 2.05 Å. There are a spread of Ti–Cl bond distances ranging from 2.18–2.59 Å. Si4+ is bonded in a 1-coordinate geometry to three C+0.29- and one N3- atom. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–C bond lengths. The Si–N bond length is 1.95 Å. There are seven inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to two C+0.29- atoms. Both C–C bond lengths are 1.44 Å. In the second C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. The C–C bond length is 1.34 Å. In the third C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to one Si4+ and two C+0.29- atoms. The C–C bond length is 1.34 Å. In the fourth C+0.29- site, C+0.29- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.29- atom. In the fifth C+0.29- site, C+0.29- is bonded in a distorted single-bond geometry to two C+0.29- and one N3- atom. Both C–C bond lengths are 1.44 Å. The C–N bond length is 1.27 Å. In the sixth C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to three C+0.29- atoms. The C–C bond length is 1.55 Å. In the seventh C+0.29- site, C+0.29- is bonded in a 3-coordinate geometry to three C+0.29- atoms. N3- is bonded in a trigonal planar geometry to one Ti4+, one Si4+, and one C+0.29- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

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36 MATERIALS SCIENCEC-Cl-N-Si-Ticrystal structureTiSiC7NCl3

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2020-05-02. Materials Data on TiSiC7NCl3 by Materials Project. https://doi.org/10.17188/1662155

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36 MATERIALS SCIENCE↗