Materials Data on Mg4Si7 by Materials Project
Mg4Si7 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 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are one shorter (2.84 Å) and one longer (2.86 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.90–2.99 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to eight Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.02–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.84–2.87 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.82–3.08 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.00 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to fourteen Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.07 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.00 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.01 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.73 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.63 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.47 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.91 Å. In the fifth Si site, Si is bonded to ten Mg and two Si atoms to form a mixture of distorted face and corner-sharing SiMg10Si2 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to five Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.97 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.82 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.73 Å. In the ninth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.55 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a distorted linear geometry to two equivalent Mg and five 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:
- 1675955
- Report Number(s):
- mp-1074203
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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