skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on TiSiC7NCl3 by Materials Project

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- ismore » 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.« less

Publication Date:
Other Number(s):
mp-1179366
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TiSiC7NCl3; C-Cl-N-Si-Ti
OSTI Identifier:
1662155
DOI:
https://doi.org/10.17188/1662155

Citation Formats

The Materials Project. Materials Data on TiSiC7NCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662155.
The Materials Project. Materials Data on TiSiC7NCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1662155
The Materials Project. 2020. "Materials Data on TiSiC7NCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1662155. https://www.osti.gov/servlets/purl/1662155. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1662155,
title = {Materials Data on TiSiC7NCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1662155},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}