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Title: Materials Data on Mg6SiBi by Materials Project

Abstract

Mg6SiBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalentmore » SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with six equivalent BiMg10Si2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.15 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, faces with six equivalent SiMg10Bi2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. The Mg–Mg bond length is 3.11 Å. Both Mg–Bi bond lengths are 3.19 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. Si is bonded to ten Mg and two equivalent Bi atoms to form SiMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Si2 cuboctahedra, corners with six equivalent SiMg10Bi2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Si–Bi bond lengths are 3.21 Å. Bi is bonded to ten Mg and two equivalent Si atoms to form BiMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Si2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1017322
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; Mg6SiBi; Bi-Mg-Si
OSTI Identifier:
1655291
DOI:
https://doi.org/10.17188/1655291

Citation Formats

The Materials Project. Materials Data on Mg6SiBi by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1655291.
The Materials Project. Materials Data on Mg6SiBi by Materials Project. United States. doi:https://doi.org/10.17188/1655291
The Materials Project. 2017. "Materials Data on Mg6SiBi by Materials Project". United States. doi:https://doi.org/10.17188/1655291. https://www.osti.gov/servlets/purl/1655291. Pub date:Mon Apr 03 00:00:00 EDT 2017
@article{osti_1655291,
title = {Materials Data on Mg6SiBi by Materials Project},
author = {The Materials Project},
abstractNote = {Mg6SiBi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.21 Å. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the third Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.34 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with six equivalent BiMg10Si2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. There are two shorter (3.21 Å) and one longer (3.24 Å) Mg–Mg bond lengths. Both Mg–Si bond lengths are 3.15 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, faces with six equivalent SiMg10Bi2 cuboctahedra, and faces with twelve MgMg8Si2Bi2 cuboctahedra. The Mg–Mg bond length is 3.11 Å. Both Mg–Bi bond lengths are 3.19 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with four equivalent BiMg10Si2 cuboctahedra, corners with ten MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with fourteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. There are four shorter (3.18 Å) and two longer (3.20 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Si bond lengths. There are one shorter (3.16 Å) and one longer (3.18 Å) Mg–Bi bond lengths. In the eighth Mg site, Mg is bonded to eight Mg, two equivalent Si, and two equivalent Bi atoms to form distorted MgMg8Si2Bi2 cuboctahedra that share corners with eighteen MgMg8Si2Bi2 cuboctahedra, edges with four equivalent SiMg10Bi2 cuboctahedra, edges with four equivalent BiMg10Si2 cuboctahedra, edges with ten MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Mg–Mg bond lengths are 3.18 Å. Both Mg–Si bond lengths are 3.16 Å. Both Mg–Bi bond lengths are 3.22 Å. Si is bonded to ten Mg and two equivalent Bi atoms to form SiMg10Bi2 cuboctahedra that share corners with four equivalent BiMg10Si2 cuboctahedra, corners with six equivalent SiMg10Bi2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent BiMg10Si2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra. Both Si–Bi bond lengths are 3.21 Å. Bi is bonded to ten Mg and two equivalent Si atoms to form BiMg10Si2 cuboctahedra that share corners with four equivalent SiMg10Bi2 cuboctahedra, corners with six equivalent BiMg10Si2 cuboctahedra, corners with eight MgMg8Si2Bi2 cuboctahedra, edges with two equivalent SiMg10Bi2 cuboctahedra, edges with sixteen MgMg8Si2Bi2 cuboctahedra, faces with two equivalent SiMg10Bi2 cuboctahedra, faces with two equivalent BiMg10Si2 cuboctahedra, and faces with sixteen MgMg8Si2Bi2 cuboctahedra.},
doi = {10.17188/1655291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {4}
}