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Title: Materials Data on Ti3Ga by Materials Project

Abstract

Ti3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ga atoms to form TiTi8Ga4 cuboctahedra that share corners with twelve equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.90 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ga atoms to form distorted TiTi8Ga4 cuboctahedra that share corners with four equivalent TiTi8Ga4 cuboctahedra, corners with eight equivalent GaTi12 cuboctahedra, edges with twenty-four TiTi8Ga4 cuboctahedra, faces with six equivalent GaTi12 cuboctahedra, and faces with twelve TiTi8Ga4 cuboctahedra. All Ti–Ga bond lengths are 2.77 Å. Ga is bonded to twelve Ti atoms to form GaTi12 cuboctahedra that share corners with four equivalent GaTi12 cuboctahedra, corners with eight equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and facesmore » with fourteen TiTi8Ga4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-972069
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; Ti3Ga; Ga-Ti
OSTI Identifier:
1313716
DOI:
https://doi.org/10.17188/1313716

Citation Formats

The Materials Project. Materials Data on Ti3Ga by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313716.
The Materials Project. Materials Data on Ti3Ga by Materials Project. United States. doi:https://doi.org/10.17188/1313716
The Materials Project. 2020. "Materials Data on Ti3Ga by Materials Project". United States. doi:https://doi.org/10.17188/1313716. https://www.osti.gov/servlets/purl/1313716. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1313716,
title = {Materials Data on Ti3Ga by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Ga is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to eight Ti and four equivalent Ga atoms to form TiTi8Ga4 cuboctahedra that share corners with twelve equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra. There are four shorter (2.77 Å) and four longer (2.90 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Ga atoms to form distorted TiTi8Ga4 cuboctahedra that share corners with four equivalent TiTi8Ga4 cuboctahedra, corners with eight equivalent GaTi12 cuboctahedra, edges with twenty-four TiTi8Ga4 cuboctahedra, faces with six equivalent GaTi12 cuboctahedra, and faces with twelve TiTi8Ga4 cuboctahedra. All Ti–Ga bond lengths are 2.77 Å. Ga is bonded to twelve Ti atoms to form GaTi12 cuboctahedra that share corners with four equivalent GaTi12 cuboctahedra, corners with eight equivalent TiTi8Ga4 cuboctahedra, edges with eight equivalent GaTi12 cuboctahedra, edges with sixteen equivalent TiTi8Ga4 cuboctahedra, faces with four equivalent GaTi12 cuboctahedra, and faces with fourteen TiTi8Ga4 cuboctahedra.},
doi = {10.17188/1313716},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}