Materials Data on Mg2Si3 by Materials Project
Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+1.33- atoms to form distorted corner-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.73–2.92 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.10 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.08 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.38 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.46 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.42 Å) and one longer (2.54 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.66 Å. In the seventh Si+1.33- site, Si+1.33- is bonded to five Mg2+ and three Si+1.33- atoms to form a mixture of distorted corner and edge-sharing SiMg5Si3 hexagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.41–2.49 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.41 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to five Mg2+ and three Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1695871
- Report Number(s):
- mp-1073015
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Mg2Si3 by Materials Project
Materials Data on Mg2Si3 by Materials Project