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Title: Materials Data on Ti3Si by Materials Project

Abstract

Ti3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1187525
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti3Si; Si-Ti
OSTI Identifier:
1740250
DOI:
https://doi.org/10.17188/1740250

Citation Formats

The Materials Project. Materials Data on Ti3Si by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740250.
The Materials Project. Materials Data on Ti3Si by Materials Project. United States. doi:https://doi.org/10.17188/1740250
The Materials Project. 2020. "Materials Data on Ti3Si by Materials Project". United States. doi:https://doi.org/10.17188/1740250. https://www.osti.gov/servlets/purl/1740250. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1740250,
title = {Materials Data on Ti3Si by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Si is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Si atoms to form distorted TiTi8Si4 cuboctahedra that share corners with four equivalent SiTi12 cuboctahedra, corners with fourteen equivalent TiTi8Si4 cuboctahedra, edges with six equivalent SiTi12 cuboctahedra, edges with twelve equivalent TiTi8Si4 cuboctahedra, faces with four equivalent SiTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Si4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.74–2.90 Å. There are two shorter (2.76 Å) and two longer (2.82 Å) Ti–Si bond lengths. Si is bonded to twelve equivalent Ti atoms to form SiTi12 cuboctahedra that share corners with six equivalent SiTi12 cuboctahedra, corners with twelve equivalent TiTi8Si4 cuboctahedra, edges with eighteen equivalent TiTi8Si4 cuboctahedra, faces with eight equivalent SiTi12 cuboctahedra, and faces with twelve equivalent TiTi8Si4 cuboctahedra.},
doi = {10.17188/1740250},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}