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Title: Materials Data on Mg14CuSi by Materials Project

Abstract

Mg14CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Cu2Si2 cuboctahedra, and faces with eight MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are one shorter (3.02 Å) and one longer (3.16 Å) Mg–Cu bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with ten MgMg8Cu2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and facesmore » with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Cu, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. The Mg–Cu bond length is 2.94 Å. The Mg–Si bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Cu atom to form distorted MgMg11Cu cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 3.06 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.06 Å. Cu is bonded in a 12-coordinate geometry to ten Mg atoms. Si is bonded in a 12-coordinate geometry to ten Mg atoms.« less

Publication Date:
Other Number(s):
mp-1026882
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; Mg14CuSi; Cu-Mg-Si
OSTI Identifier:
1747106
DOI:
https://doi.org/10.17188/1747106

Citation Formats

The Materials Project. Materials Data on Mg14CuSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747106.
The Materials Project. Materials Data on Mg14CuSi by Materials Project. United States. doi:https://doi.org/10.17188/1747106
The Materials Project. 2020. "Materials Data on Mg14CuSi by Materials Project". United States. doi:https://doi.org/10.17188/1747106. https://www.osti.gov/servlets/purl/1747106. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747106,
title = {Materials Data on Mg14CuSi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg14CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.06–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form a mixture of edge, face, and corner-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.26 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with ten MgMg8Cu2Si2 cuboctahedra, and faces with eight MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are one shorter (3.02 Å) and one longer (3.16 Å) Mg–Cu bond lengths. There are one shorter (2.99 Å) and one longer (3.19 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with ten MgMg8Cu2Si2 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.29 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, one Cu, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.15 Å. The Mg–Cu bond length is 2.94 Å. The Mg–Si bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Cu atom to form distorted MgMg11Cu cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. The Mg–Cu bond length is 3.06 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Si atom to form distorted MgMg11Si cuboctahedra that share corners with ten MgMg11Cu cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. The Mg–Si bond length is 3.06 Å. Cu is bonded in a 12-coordinate geometry to ten Mg atoms. Si is bonded in a 12-coordinate geometry to ten Mg atoms.},
doi = {10.17188/1747106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}