Materials Data on Mg2Si3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696108· OSTI ID:1696108

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 in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. In the third 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 2.77–3.01 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 2.79–2.99 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 2.72–3.04 Å. In the sixth 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 2.84–3.07 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.26 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 2.72–2.93 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.65 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are one shorter (2.50 Å) and one longer (2.56 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a distorted q6 geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a distorted q6 geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.79 Å. In the sixth 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 (2.43 Å) and two longer (2.49 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.49 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. In the ninth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and four Si+1.33- atoms. In the tenth 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 2.43 Å. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 8-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 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1696108
• Report Number(s): mp-1072984
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg2Si3
crystal structure