Materials Data on Mg3Si4 by Materials Project

Abstract

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first 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 2.66–3.16 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.19 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two Mg and eight Si atoms. There are one shorter (2.85 Å) and one longer (2.93 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the fifth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.26 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.08 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 2.77–2.97 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.99 Å. In the ninth 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 2.81–2.94 Å. In the tenth 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 2.62–3.00 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.25 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.06 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.79 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.68 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.40 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.60 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.53 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.61 Å. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.51 Å) and one longer (2.81 Å) Si–Si bond lengths. 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 2.71 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.