Materials Data on Mn4Si7 by Materials Project

Abstract

Mn4Si7 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Mn–Si bond lengths. In the second Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.35–2.45 Å. In the third Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.31–2.54 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.58 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.76 Å. There are four inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 2-coordinate geometry to five Mn3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms.