Materials Data on Mg4Si7 by Materials Project

Abstract

Mg4Si7 crystallizes in the monoclinic Pm 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 ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.92 Å. In the third 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 2.85–3.05 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.12 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.98 Å. In the seventh 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 2.82–2.94 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 2.80–2.93 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 2.46–2.59 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.46 Å) and two longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.49 Å) and two longer (2.76 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. Both Si–Si bond lengths are 2.77 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.38 Å. 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 2.39 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.54 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and two longer (2.52 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five 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.