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Title: Materials Data on Ti5Si3C by Materials Project

Abstract

Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ti–Si bond lengths are 2.61 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ti–Si bond distances ranging from 2.64–2.90 Å. Both Ti–C bond lengths are 2.16 Å. Si4- is bonded in a 9-coordinate geometry to nine Ti+3.20+ atoms. C4- is bonded to six equivalent Ti+3.20+ atoms to form face-sharing CTi6 octahedra.

Publication Date:
Other Number(s):
mp-995201
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; Ti5Si3C; C-Si-Ti
OSTI Identifier:
1317026
DOI:
https://doi.org/10.17188/1317026

Citation Formats

The Materials Project. Materials Data on Ti5Si3C by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1317026.
The Materials Project. Materials Data on Ti5Si3C by Materials Project. United States. doi:https://doi.org/10.17188/1317026
The Materials Project. 2020. "Materials Data on Ti5Si3C by Materials Project". United States. doi:https://doi.org/10.17188/1317026. https://www.osti.gov/servlets/purl/1317026. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1317026,
title = {Materials Data on Ti5Si3C by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5Si3(C) crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing TiSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Ti–Si bond lengths are 2.61 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent C4- atoms. There are a spread of Ti–Si bond distances ranging from 2.64–2.90 Å. Both Ti–C bond lengths are 2.16 Å. Si4- is bonded in a 9-coordinate geometry to nine Ti+3.20+ atoms. C4- is bonded to six equivalent Ti+3.20+ atoms to form face-sharing CTi6 octahedra.},
doi = {10.17188/1317026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}