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Title: Materials Data on Ti4GaC3 by Materials Project

Abstract

Ti4GaC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two gallium molecules and two Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti4C3 sheet, there are two inequivalent Ti+2.25+ sites. In the first Ti+2.25+ site, Ti+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.08 Å. In the second Ti+2.25+ site, Ti+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.

Authors:
Publication Date:
Other Number(s):
mp-1217125
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; Ti4GaC3; C-Ga-Ti
OSTI Identifier:
1738184
DOI:
https://doi.org/10.17188/1738184

Citation Formats

The Materials Project. Materials Data on Ti4GaC3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738184.
The Materials Project. Materials Data on Ti4GaC3 by Materials Project. United States. doi:https://doi.org/10.17188/1738184
The Materials Project. 2020. "Materials Data on Ti4GaC3 by Materials Project". United States. doi:https://doi.org/10.17188/1738184. https://www.osti.gov/servlets/purl/1738184. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1738184,
title = {Materials Data on Ti4GaC3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti4GaC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two gallium molecules and two Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti4C3 sheet, there are two inequivalent Ti+2.25+ sites. In the first Ti+2.25+ site, Ti+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.08 Å. In the second Ti+2.25+ site, Ti+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.},
doi = {10.17188/1738184},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}