Materials Data on Mg2Si3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1674126· OSTI ID:1674126

Mg2Si3 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 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.02 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 2.71–3.09 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.06 Å. In the fifth 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 2.65–3.02 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.98 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to seven Si+1.33- atoms to form a mixture of distorted corner and edge-sharing MgSi7 pentagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.92–3.11 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are two shorter (2.40 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.40 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. There are one shorter (2.32 Å) and one longer (2.42 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.42 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and three Si+1.33- atoms. In the ninth 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 tenth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and two equivalent Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to six Mg2+ and one Si+1.33- atom. 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: 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: 1674126
• Report Number(s): mp-1072989
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg2Si3
crystal structure