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Title: Materials Data on MgTi2 by Materials Project

Abstract

MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg3Ti9 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with six equivalent MgMg3Ti9 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with five equivalent MgMg3Ti9 cuboctahedra, and faces with fifteen TiMg4Ti8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are three shorter (2.97 Å) and six longer (3.01 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg3Ti9 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–3.05 Å. In the second Ti site, Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent MgMg3Ti9 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra,more » and faces with fourteen TiMg4Ti8 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1094371
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; MgTi2; Mg-Ti
OSTI Identifier:
1712294
DOI:
https://doi.org/10.17188/1712294

Citation Formats

The Materials Project. Materials Data on MgTi2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1712294.
The Materials Project. Materials Data on MgTi2 by Materials Project. United States. doi:https://doi.org/10.17188/1712294
The Materials Project. 2020. "Materials Data on MgTi2 by Materials Project". United States. doi:https://doi.org/10.17188/1712294. https://www.osti.gov/servlets/purl/1712294. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1712294,
title = {Materials Data on MgTi2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg3Ti9 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with six equivalent MgMg3Ti9 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with five equivalent MgMg3Ti9 cuboctahedra, and faces with fifteen TiMg4Ti8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are three shorter (2.97 Å) and six longer (3.01 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg3Ti9 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–3.05 Å. In the second Ti site, Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent MgMg3Ti9 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.},
doi = {10.17188/1712294},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}