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Title: Materials Data on MgTi5 by Materials Project

Abstract

MgTi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg2Ti10 cuboctahedra, faces with two equivalent MgTi12 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.95 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent TiMg2Ti10 cuboctahedra, edges with four equivalent MgTi12 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.96 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgTi12 cuboctahedra, corners with nine equivalent TiMg3Ti9 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgTi12 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.

Authors:
Publication Date:
Other Number(s):
mp-1094343
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:
1689696
DOI:
https://doi.org/10.17188/1689696

Citation Formats

The Materials Project. Materials Data on MgTi5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689696.
The Materials Project. Materials Data on MgTi5 by Materials Project. United States. doi:https://doi.org/10.17188/1689696
The Materials Project. 2020. "Materials Data on MgTi5 by Materials Project". United States. doi:https://doi.org/10.17188/1689696. https://www.osti.gov/servlets/purl/1689696. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689696,
title = {Materials Data on MgTi5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg2Ti10 cuboctahedra, faces with two equivalent MgTi12 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.95 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent TiMg2Ti10 cuboctahedra, edges with four equivalent MgTi12 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.96 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgTi12 cuboctahedra, corners with nine equivalent TiMg3Ti9 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgTi12 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.},
doi = {10.17188/1689696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}