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Title: Materials Data on MgTi5 by Materials Project

Abstract

MgTi5 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. Theremore » are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, and faces with twenty TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1094322
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; MgTi5; Mg-Ti
OSTI Identifier:
1732971
DOI:
https://doi.org/10.17188/1732971

Citation Formats

The Materials Project. Materials Data on MgTi5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732971.
The Materials Project. Materials Data on MgTi5 by Materials Project. United States. doi:https://doi.org/10.17188/1732971
The Materials Project. 2020. "Materials Data on MgTi5 by Materials Project". United States. doi:https://doi.org/10.17188/1732971. https://www.osti.gov/servlets/purl/1732971. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1732971,
title = {Materials Data on MgTi5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi5 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve equivalent TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. All Mg–Mg bond lengths are 2.96 Å. All Mg–Ti bond lengths are 3.09 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with six equivalent MgMg6Ti6 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with six equivalent MgMg6Ti6 cuboctahedra, and faces with fourteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with eighteen TiMg3Ti9 cuboctahedra, edges with eighteen TiTi12 cuboctahedra, and faces with twenty TiMg3Ti9 cuboctahedra. There are three shorter (2.90 Å) and six longer (2.96 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent MgMg6Ti6 cuboctahedra, corners with twelve TiTi12 cuboctahedra, edges with eighteen TiMg3Ti9 cuboctahedra, a faceface with one MgMg6Ti6 cuboctahedra, and faces with nineteen TiMg3Ti9 cuboctahedra. There are three shorter (2.82 Å) and six longer (2.96 Å) Ti–Ti bond lengths.},
doi = {10.17188/1732971},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}