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Title: Materials Data on Mg5Si9 by Materials Project

Abstract

Mg5Si9 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 to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg3Si4 hexagonal pyramid and an edgeedge with one MgSi5 trigonal bipyramid. There are a spread ofmore » Mg–Si bond distances ranging from 2.67–3.21 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.24 Å. In the eighth 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 2.71–3.11 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.08 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.15 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.52 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one MgSi5 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1075724
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; Mg5Si9; Mg-Si
OSTI Identifier:
1651913
DOI:
https://doi.org/10.17188/1651913

Citation Formats

The Materials Project. Materials Data on Mg5Si9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1651913.
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The Materials Project. Materials Data on Mg5Si9 by Materials Project. United States. doi:https://doi.org/10.17188/1651913
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The Materials Project. 2020. "Materials Data on Mg5Si9 by Materials Project". United States. doi:https://doi.org/10.17188/1651913. https://www.osti.gov/servlets/purl/1651913. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1651913,
title = {Materials Data on Mg5Si9 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg5Si9 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 to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.72–2.89 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.93 Å. In the sixth Mg site, Mg is bonded to five Si atoms to form distorted MgSi5 tetrahedra that share a cornercorner with one SiMg3Si4 hexagonal pyramid and an edgeedge with one MgSi5 trigonal bipyramid. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–3.24 Å. In the eighth 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 2.71–3.11 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.08 Å. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.15 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.52 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.39 Å) and one longer (2.60 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.34 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one MgSi5 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 1-coordinate geometry to one Mg and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the twelfth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.},
doi = {10.17188/1651913},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}
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DOI: https://doi.org/10.17188/1651913
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