Materials Data on Mg2Si by Materials Project

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

DOI:https://doi.org/10.17188/1724756· OSTI ID:1724756

Mg2Si 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 distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.82 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.94 Å. In the third Mg2+ site, Mg2+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.69 Å. In the fourth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.74 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.02 Å. In the eighth Mg2+ site, Mg2+ is bonded to five Si4- atoms to form distorted MgSi5 trigonal bipyramids that share corners with three equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, and an edgeedge with one MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.56 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si4- atom. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Mg2+ 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: 1724756
• Report Number(s): mp-1074700
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg2Si
crystal structure