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Title: Materials Data on Ti3Sn by Materials Project

Abstract

Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted see-saw-like geometry to eight equivalent Ti and four equivalent Sn atoms. There are a spread of Ti–Ti bond distances ranging from 2.96–3.02 Å. All Ti–Sn bond lengths are 2.88 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with ten equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.98 Å. There are a spread of Ti–Sn bond distances ranging from 2.94–3.07 Å. Sn is bonded to twelve Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with eight equivalent TiTi8Sn4 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent TiTi8Sn4 cuboctahedra, and faces with eight equivalent SnTi12 cuboctahedra.

Authors:
Publication Date:
Other Number(s):
mp-1079460
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; Ti3Sn; Sn-Ti
OSTI Identifier:
1717115
DOI:
https://doi.org/10.17188/1717115

Citation Formats

The Materials Project. Materials Data on Ti3Sn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1717115.
The Materials Project. Materials Data on Ti3Sn by Materials Project. United States. doi:https://doi.org/10.17188/1717115
The Materials Project. 2020. "Materials Data on Ti3Sn by Materials Project". United States. doi:https://doi.org/10.17188/1717115. https://www.osti.gov/servlets/purl/1717115. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717115,
title = {Materials Data on Ti3Sn by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Sn is beta Cu3Ti-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted see-saw-like geometry to eight equivalent Ti and four equivalent Sn atoms. There are a spread of Ti–Ti bond distances ranging from 2.96–3.02 Å. All Ti–Sn bond lengths are 2.88 Å. In the second Ti site, Ti is bonded to eight Ti and four equivalent Sn atoms to form distorted TiTi8Sn4 cuboctahedra that share corners with four equivalent SnTi12 cuboctahedra, corners with ten equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent TiTi8Sn4 cuboctahedra, edges with six equivalent SnTi12 cuboctahedra, faces with four equivalent SnTi12 cuboctahedra, and faces with twelve equivalent TiTi8Sn4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.78–2.98 Å. There are a spread of Ti–Sn bond distances ranging from 2.94–3.07 Å. Sn is bonded to twelve Ti atoms to form SnTi12 cuboctahedra that share corners with six equivalent SnTi12 cuboctahedra, corners with eight equivalent TiTi8Sn4 cuboctahedra, edges with twelve equivalent TiTi8Sn4 cuboctahedra, faces with eight equivalent TiTi8Sn4 cuboctahedra, and faces with eight equivalent SnTi12 cuboctahedra.},
doi = {10.17188/1717115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}