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Title: Materials Data on MgTi5 by Materials Project

Abstract

MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five 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 TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. Theremore » are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.« less

Publication Date:
Other Number(s):
mp-1094387
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; MgTi5; Mg-Ti
OSTI Identifier:
1677721
DOI:
https://doi.org/10.17188/1677721

Citation Formats

The Materials Project. Materials Data on MgTi5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677721.
The Materials Project. Materials Data on MgTi5 by Materials Project. United States. doi:https://doi.org/10.17188/1677721
The Materials Project. 2020. "Materials Data on MgTi5 by Materials Project". United States. doi:https://doi.org/10.17188/1677721. https://www.osti.gov/servlets/purl/1677721. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1677721,
title = {Materials Data on MgTi5 by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi5 is beta-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Ti atoms to form MgMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with two equivalent MgMg2Ti10 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. Both Mg–Mg bond lengths are 2.91 Å. There are a spread of Mg–Ti bond distances ranging from 2.91–3.05 Å. There are five 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 TiMg2Ti10 cuboctahedra, edges with six equivalent MgMg2Ti10 cuboctahedra, edges with twelve TiMg3Ti9 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.06 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form distorted TiMg3Ti9 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with two equivalent MgMg2Ti10 cuboctahedra, edges with sixteen TiMg2Ti10 cuboctahedra, faces with five equivalent MgMg2Ti10 cuboctahedra, and faces with fifteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–2.99 Å. In the third Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–3.04 Å. In the fourth Ti site, Ti is bonded to one Mg and eleven Ti atoms to form distorted TiMgTi11 cuboctahedra that share corners with eighteen TiMg2Ti10 cuboctahedra, edges with four equivalent MgMg2Ti10 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgMg2Ti10 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.91 Å. In the fifth Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with six equivalent MgMg2Ti10 cuboctahedra, corners with twelve TiMg2Ti10 cuboctahedra, edges with three equivalent MgMg2Ti10 cuboctahedra, edges with fifteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgMg2Ti10 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. Both Ti–Ti bond lengths are 2.91 Å.},
doi = {10.17188/1677721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}