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Title: Materials Data on MgTi by Materials Project

Abstract

MgTi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with four TiMg6Ti6 cuboctahedra, and faces with eight MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.30 Å. There are a spread of Mg–Ti bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight equivalent TiMg6Ti6 cuboctahedra, corners with ten MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, cornersmore » with eight equivalent TiMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.22 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.94 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight equivalent MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are two shorter (2.76 Å) and two longer (3.13 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. There are one shorter (2.66 Å) and one longer (3.55 Å) Ti–Ti bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-1094390
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; MgTi; Mg-Ti
OSTI Identifier:
1751853
DOI:
https://doi.org/10.17188/1751853

Citation Formats

The Materials Project. Materials Data on MgTi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751853.
The Materials Project. Materials Data on MgTi by Materials Project. United States. doi:https://doi.org/10.17188/1751853
The Materials Project. 2020. "Materials Data on MgTi by Materials Project". United States. doi:https://doi.org/10.17188/1751853. https://www.osti.gov/servlets/purl/1751853. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1751853,
title = {Materials Data on MgTi by Materials Project},
author = {The Materials Project},
abstractNote = {MgTi crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent TiMg6Ti6 cuboctahedra, corners with fourteen MgMg6Ti6 cuboctahedra, edges with six TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with four TiMg6Ti6 cuboctahedra, and faces with eight MgMg6Ti6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.91–3.30 Å. There are a spread of Mg–Ti bond distances ranging from 2.98–3.06 Å. In the second Mg site, Mg is bonded to six Mg and six Ti atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with eight equivalent TiMg6Ti6 cuboctahedra, corners with ten MgMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with six MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are four shorter (3.07 Å) and two longer (3.11 Å) Mg–Ti bond lengths. In the third Mg site, Mg is bonded to six Mg and six Ti atoms to form MgMg6Ti6 cuboctahedra that share corners with two equivalent MgMg6Ti6 cuboctahedra, corners with eight equivalent TiMg6Ti6 cuboctahedra, edges with four equivalent TiMg6Ti6 cuboctahedra, edges with ten MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (3.11 Å) and two longer (3.22 Å) Mg–Ti bond lengths. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to six Mg and six Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with sixteen MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with eight MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.94 Å) Ti–Ti bond lengths. In the second Ti site, Ti is bonded to six Mg and six Ti atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with two equivalent TiMg6Ti6 cuboctahedra, corners with eight equivalent MgMg6Ti6 cuboctahedra, edges with two equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg6Ti6 cuboctahedra, faces with six TiMg6Ti6 cuboctahedra, and faces with ten MgMg6Ti6 cuboctahedra. There are two shorter (2.76 Å) and two longer (3.13 Å) Ti–Ti bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Mg and six Ti atoms. There are one shorter (2.66 Å) and one longer (3.55 Å) Ti–Ti bond lengths.},
doi = {10.17188/1751853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}