Materials Data on Mg5Si6 by Materials Project

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

DOI:https://doi.org/10.17188/1664993· OSTI ID:1664993

Mg5Si6 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.65–2.86 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.90 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.97 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.20 Å. In the fifth Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.96 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.96 Å. In the third 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 2.43–2.59 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.73 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.59 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.59 Å) and one longer (2.69 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the tenth Si site, Si is bonded in a 9-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.75 Å) and one longer (2.88 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 5-coordinate geometry to five Mg and two 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: 1664993
• Report Number(s): mp-1075421
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg5Si6
crystal structure