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Title: Materials Data on Mg2Ti by Materials Project

Abstract

Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven MgMg10Ti2 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with four equivalent TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. Both Mg–Ti bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.97 Å) and four longer (3.07 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, cornersmore » with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.02 Å) Ti–Ti bond lengths.« less

Publication Date:
Other Number(s):
mp-1094344
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; Mg2Ti; Mg-Ti
OSTI Identifier:
1680707
DOI:
https://doi.org/10.17188/1680707

Citation Formats

The Materials Project. Materials Data on Mg2Ti by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680707.
The Materials Project. Materials Data on Mg2Ti by Materials Project. United States. doi:https://doi.org/10.17188/1680707
The Materials Project. 2020. "Materials Data on Mg2Ti by Materials Project". United States. doi:https://doi.org/10.17188/1680707. https://www.osti.gov/servlets/purl/1680707. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1680707,
title = {Materials Data on Mg2Ti by Materials Project},
author = {The Materials Project},
abstractNote = {Mg2Ti is beta-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven MgMg10Ti2 cuboctahedra, edges with eleven equivalent TiMg8Ti4 cuboctahedra, faces with four equivalent TiMg8Ti4 cuboctahedra, and faces with sixteen MgMg10Ti2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. Both Mg–Ti bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to six Mg and six equivalent Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with seven equivalent TiMg8Ti4 cuboctahedra, edges with eleven MgMg6Ti6 cuboctahedra, faces with six equivalent TiMg8Ti4 cuboctahedra, and faces with fourteen MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.02 Å. There are two shorter (2.97 Å) and four longer (3.07 Å) Mg–Ti bond lengths. Ti is bonded to eight Mg and four equivalent Ti atoms to form TiMg8Ti4 cuboctahedra that share corners with six equivalent TiMg8Ti4 cuboctahedra, corners with twelve MgMg10Ti2 cuboctahedra, edges with eighteen MgMg10Ti2 cuboctahedra, faces with ten MgMg6Ti6 cuboctahedra, and faces with ten equivalent TiMg8Ti4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.02 Å) Ti–Ti bond lengths.},
doi = {10.17188/1680707},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}