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Title: Materials Data on Mg5Si6 by Materials Project

Abstract

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.11 Å. In the sixth Mg site, Mg ismore » bonded in a 5-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.26 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and eight Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.14 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.57 Å) and one longer (2.77 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1075566
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; Mg5Si6; Mg-Si
OSTI Identifier:
1714781
DOI:
https://doi.org/10.17188/1714781

Citation Formats

The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1714781.
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The Materials Project. Materials Data on Mg5Si6 by Materials Project. United States. doi:https://doi.org/10.17188/1714781
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The Materials Project. 2020. "Materials Data on Mg5Si6 by Materials Project". United States. doi:https://doi.org/10.17188/1714781. https://www.osti.gov/servlets/purl/1714781. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1714781,
title = {Materials Data on Mg5Si6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.18 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.89 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.02 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.11 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.10 Å. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.26 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to three Mg and eight Si atoms. The Mg–Mg bond length is 3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.14 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.57 Å) and one longer (2.77 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.44 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.},
doi = {10.17188/1714781},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1714781
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