Materials Data on Mn20Si12C by Materials Project

Abstract

Mn20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.44 Å. In the second Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. Both Mn–Mn bond lengths are 2.40 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.45 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.39–2.41 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded in a 8-coordinate geometry to two equivalent Mn+2.10+ and six Si+3.33- atoms. There are two shorter (2.40 Å) and four longer (2.42 Å) Mn–Si bond lengths. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.40–2.63 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.67 Å. The Mn–C bond length is 2.00 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to five Si+3.33- atoms to form a mixture of distorted edge and corner-sharing MnSi5 trigonal bipyramids. There are a spread of Mn–Si bond distances ranging from 2.39–2.62 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded in a distorted single-bond geometry to five Si+3.33- and one C2- atom. There are a spread of Mn–Si bond distances ranging from 2.40–2.66 Å. The Mn–C bond length is 2.00 Å. There are four inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the second Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the third Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to nine Mn+2.10+ atoms. C2- is bonded in an octahedral geometry to six Mn+2.10+ atoms.