Materials Data on Mg4Si7 by Materials Project
Mg4Si7 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 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 2.76–2.97 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.27 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the eighth 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 2.88–3.14 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.73 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.81 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and seven Si atoms. There are two shorter (2.69 Å) and one longer (2.93 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.56 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1708654
- Report Number(s):
- mp-1074088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Mg5Si6 by Materials Project
Materials Data on Mg4Si7 by Materials Project