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Title: Materials Data on Mg6TiCd by Materials Project

Abstract

Mg6TiCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with four equivalent CdMg10Ti2 cuboctahedra, corners with ten equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Ti bond lengths. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with ten MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces withmore » sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. Both Mg–Ti bond lengths are 3.07 Å. Both Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Cd2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.10 Å. Ti is bonded to ten Mg and two equivalent Cd atoms to form TiMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ti2 cuboctahedra, corners with six equivalent TiMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. Both Ti–Cd bond lengths are 3.14 Å. Cd is bonded to ten Mg and two equivalent Ti atoms to form CdMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with six equivalent CdMg10Ti2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1021347
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; Mg6TiCd; Cd-Mg-Ti
OSTI Identifier:
1652825
DOI:
https://doi.org/10.17188/1652825

Citation Formats

The Materials Project. Materials Data on Mg6TiCd by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1652825.
The Materials Project. Materials Data on Mg6TiCd by Materials Project. United States. doi:https://doi.org/10.17188/1652825
The Materials Project. 2017. "Materials Data on Mg6TiCd by Materials Project". United States. doi:https://doi.org/10.17188/1652825. https://www.osti.gov/servlets/purl/1652825. Pub date:Thu Apr 13 00:00:00 EDT 2017
@article{osti_1652825,
title = {Materials Data on Mg6TiCd by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6TiCd crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with four equivalent CdMg10Ti2 cuboctahedra, corners with ten equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.17 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Ti bond lengths. There are one shorter (3.14 Å) and one longer (3.20 Å) Mg–Cd bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ti, and two equivalent Cd atoms to form distorted MgMg8Ti2Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with ten MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.24 Å. Both Mg–Ti bond lengths are 3.07 Å. Both Mg–Cd bond lengths are 3.09 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ti atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent TiMg10Cd2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with six equivalent CdMg10Ti2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ti bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with eighteen MgMg8Ti2Cd2 cuboctahedra, edges with four equivalent CdMg10Ti2 cuboctahedra, edges with fourteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, faces with six equivalent TiMg10Cd2 cuboctahedra, and faces with twelve MgMg8Ti2Cd2 cuboctahedra. Both Mg–Cd bond lengths are 3.10 Å. Ti is bonded to ten Mg and two equivalent Cd atoms to form TiMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Ti2 cuboctahedra, corners with six equivalent TiMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent CdMg10Ti2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra. Both Ti–Cd bond lengths are 3.14 Å. Cd is bonded to ten Mg and two equivalent Ti atoms to form CdMg10Ti2 cuboctahedra that share corners with four equivalent TiMg10Cd2 cuboctahedra, corners with six equivalent CdMg10Ti2 cuboctahedra, corners with eight equivalent MgMg8Ti2Cd2 cuboctahedra, edges with two equivalent TiMg10Cd2 cuboctahedra, edges with sixteen MgMg8Ti2Cd2 cuboctahedra, faces with two equivalent TiMg10Cd2 cuboctahedra, faces with two equivalent CdMg10Ti2 cuboctahedra, and faces with sixteen MgMg8Ti2Cd2 cuboctahedra.},
doi = {10.17188/1652825},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}