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Title: Materials Data on Mg6CuSi by Materials Project

Abstract

Mg6CuSi 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 eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances rangingmore » from 2.92–3.15 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Cu2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Si bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. 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-1022123
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; Mg6CuSi; Cu-Mg-Si
OSTI Identifier:
1705479
DOI:
https://doi.org/10.17188/1705479

Citation Formats

The Materials Project. Materials Data on Mg6CuSi by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705479.
The Materials Project. Materials Data on Mg6CuSi by Materials Project. United States. doi:https://doi.org/10.17188/1705479
The Materials Project. 2020. "Materials Data on Mg6CuSi by Materials Project". United States. doi:https://doi.org/10.17188/1705479. https://www.osti.gov/servlets/purl/1705479. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1705479,
title = {Materials Data on Mg6CuSi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6CuSi 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 eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.15 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.92–3.11 Å. Both Mg–Cu bond lengths are 2.98 Å. Both Mg–Si bond lengths are 3.01 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Cu2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.95 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg10Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. Both Mg–Si bond lengths are 2.95 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing MgMg8Cu2Si2 cuboctahedra. Both Mg–Mg bond lengths are 3.01 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Cu bond lengths. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Si bond lengths. 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 = {10.17188/1705479},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}