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Title: Materials Data on Ti3SiC2 by Materials Project

Abstract

Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.71 Å. All Ti–C bond lengths are 2.09 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-5659
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; Ti3SiC2; C-Si-Ti
OSTI Identifier:
1272673
DOI:
10.17188/1272673

Citation Formats

The Materials Project. Materials Data on Ti3SiC2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272673.
The Materials Project. Materials Data on Ti3SiC2 by Materials Project. United States. doi:10.17188/1272673.
The Materials Project. 2020. "Materials Data on Ti3SiC2 by Materials Project". United States. doi:10.17188/1272673. https://www.osti.gov/servlets/purl/1272673. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272673,
title = {Materials Data on Ti3SiC2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3SiC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent C4- atoms to form edge-sharing TiC6 octahedra. All Ti–C bond lengths are 2.19 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to three equivalent Si4- and three equivalent C4- atoms. All Ti–Si bond lengths are 2.71 Å. All Ti–C bond lengths are 2.09 Å. Si4- is bonded in a 6-coordinate geometry to six equivalent Ti4+ atoms. C4- is bonded to six Ti4+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1272673},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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