Materials Data on MgSi2 by Materials Project

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

DOI:https://doi.org/10.17188/1748064· OSTI ID:1748064

MgSi2 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 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine 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 to six Si atoms to form distorted MgSi6 octahedra that share edges with four SiMg3Si4 hexagonal pyramids and edges with two equivalent MgSi6 octahedra. There are a spread of Mg–Si bond distances ranging from 2.89–2.98 Å. In the fourth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.40 Å) and one longer (2.41 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 two shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.41 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. 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 2.45 Å. In the sixth Si site, Si is bonded to three Mg and four Si atoms to form distorted SiMg3Si4 hexagonal pyramids that share a cornercorner with one SiMg3Si4 hexagonal pyramid, edges with two equivalent SiMg3Si4 hexagonal pyramids, and edges with two equivalent MgSi6 octahedra. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent 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: 1748064
• Report Number(s): mp-1073361
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
MgSi2
crystal structure