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Title: Materials Data on Mg9Si5 by Materials Project

Abstract

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Simore » bond distances ranging from 2.74–2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 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 2.81–3.07 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.82 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.92 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.85 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.67 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 6-coordinate geometry to nine Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1074041
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; Mg9Si5; Mg-Si
OSTI Identifier:
1751743
DOI:
https://doi.org/10.17188/1751743

Citation Formats

The Materials Project. Materials Data on Mg9Si5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751743.
The Materials Project. Materials Data on Mg9Si5 by Materials Project. United States. doi:https://doi.org/10.17188/1751743
The Materials Project. 2020. "Materials Data on Mg9Si5 by Materials Project". United States. doi:https://doi.org/10.17188/1751743. https://www.osti.gov/servlets/purl/1751743. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751743,
title = {Materials Data on Mg9Si5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.35 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. In the fourth Mg site, Mg is bonded to five Si atoms to form a mixture of distorted edge and corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the fifth Mg site, Mg is bonded to one Mg and four Si atoms to form a mixture of distorted edge and corner-sharing MgMgSi4 tetrahedra. The Mg–Mg bond length is 3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.74–2.80 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.19 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.16 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.04 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.04 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 2.81–3.07 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.92 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.06 Å. There are a spread of Mg–Si bond distances ranging from 2.72–2.82 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the fourteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.32 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.92 Å. In the sixteenth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.09 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.85 Å. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.67 Å. In the third Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms. There are one shorter (2.64 Å) and one longer (2.73 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the ninth Si site, Si is bonded in a 6-coordinate geometry to nine Mg and one Si atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.},
doi = {10.17188/1751743},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}