Materials Data on Mn11Si19 by Materials Project

Abstract

Mn11Si19 is Magnesium tetraboride-like structured and crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.55+ sites. In the first Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.34–2.46 Å. In the second Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.61 Å. In the third Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.56 Å. In the fourth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.55 Å. In the fifth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.58 Å. In the sixth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.52 Å. In the seventh Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.42 Å. In the eighth Mn+2.55+ site, Mn+2.55+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.28–2.93 Å. In the ninth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are four shorter (2.38 Å) and four longer (2.41 Å) Mn–Si bond lengths. In the tenth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.33–2.49 Å. In the eleventh Mn+2.55+ site, Mn+2.55+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.79 Å. In the twelfth Mn+2.55+ site, Mn+2.55+ is bonded in a 8-coordinate geometry to eight Si+1.47- atoms. There are a spread of Mn–Si bond distances ranging from 2.35–2.43 Å. There are ten inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 5-coordinate geometry to five Mn+2.55+ atoms. In the second Si+1.47- site, Si+1.47- is bonded in a 4-coordinate geometry to four Mn+2.55+ atoms. In the third Si+1.47- site, Si+1.47- is bonded in a 4-coordinate geometry to five Mn+2.55+ atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 4-coordinate geometry to five Mn+2.55+ atoms. In the fifth Si+1.47- site, Si+1.47- is bonded in a 2-coordinate geometry to five Mn+2.55+ atoms. In the sixth Si+1.47- site, Si+1.47- is bonded in a 5-coordinate geometry to five Mn+2.55+ atoms. In the seventh Si+1.47- site, Si+1.47- is bonded in a 4-coordinate geometry to four Mn+2.55+ atoms. In the eighth Si+1.47- site, Si+1.47- is bonded in a 5-coordinate geometry to five Mn+2.55+ atoms. In the ninth Si+1.47- site, Si+1.47- is bonded in a 5-coordinate geometry to five Mn+2.55+ atoms. In the tenth Si+1.47- site, Si+1.47- is bonded in a 5-coordinate geometry to five Mn+2.55+ atoms.