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Title: Materials Data on Ti3Zn by Materials Project

Abstract

Ti3Zn 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 Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.87 Å) Ti–Ti bond lengths. All Ti–Zn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent TiTi8Zn4 cuboctahedra, corners with eight equivalent ZnTi12 cuboctahedra, edges with twenty-four TiTi8Zn4 cuboctahedra, faces with six equivalent ZnTi12 cuboctahedra, and faces with twelve TiTi8Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Ti atoms to form ZnTi12 cuboctahedra that share corners with four equivalent ZnTi12 cuboctahedra, corners with eight equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces withmore » fourteen TiTi8Zn4 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1187474
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; Ti3Zn; Ti-Zn
OSTI Identifier:
1662881
DOI:
https://doi.org/10.17188/1662881

Citation Formats

The Materials Project. Materials Data on Ti3Zn by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662881.
The Materials Project. Materials Data on Ti3Zn by Materials Project. United States. doi:https://doi.org/10.17188/1662881
The Materials Project. 2020. "Materials Data on Ti3Zn by Materials Project". United States. doi:https://doi.org/10.17188/1662881. https://www.osti.gov/servlets/purl/1662881. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1662881,
title = {Materials Data on Ti3Zn by Materials Project},
author = {The Materials Project},
abstractNote = {Ti3Zn 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 Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with twelve equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.87 Å) Ti–Ti bond lengths. All Ti–Zn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded to eight equivalent Ti and four equivalent Zn atoms to form TiTi8Zn4 cuboctahedra that share corners with four equivalent TiTi8Zn4 cuboctahedra, corners with eight equivalent ZnTi12 cuboctahedra, edges with twenty-four TiTi8Zn4 cuboctahedra, faces with six equivalent ZnTi12 cuboctahedra, and faces with twelve TiTi8Zn4 cuboctahedra. All Ti–Zn bond lengths are 2.80 Å. Zn is bonded to twelve Ti atoms to form ZnTi12 cuboctahedra that share corners with four equivalent ZnTi12 cuboctahedra, corners with eight equivalent TiTi8Zn4 cuboctahedra, edges with eight equivalent ZnTi12 cuboctahedra, edges with sixteen equivalent TiTi8Zn4 cuboctahedra, faces with four equivalent ZnTi12 cuboctahedra, and faces with fourteen TiTi8Zn4 cuboctahedra.},
doi = {10.17188/1662881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}