Materials Data on MgSi2 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1651570· OSTI ID:1651570

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Si atoms to form a mixture of distorted face and corner-sharing MgMg2Si8 hexagonal bipyramids. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si 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: 1651570
• Report Number(s): mp-1073302
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure