Materials Data on Mg9Si5 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1727110· OSTI ID:1727110

Mg9Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.94 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.00 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.76 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the sixth Mg site, Mg is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.14 Å. In the seventh 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 2.67–2.81 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.61–3.20 Å. In the tenth 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 2.74–2.88 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.06 Å. In the twelfth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.84 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.85 Å. In the fourteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–2.85 Å. In the fifteenth 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 2.61–2.84 Å. In the sixteenth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted corner and edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.86 Å. In the seventeenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.83 Å) and one longer (2.97 Å) Mg–Si bond lengths. In the eighteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.52 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the ninth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the tenth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

• 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: 1727110
• Report Number(s): mp-1074028
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mg-Si
Mg9Si5
crystal structure