Materials Data on Mn2PC11SO8F9 by Materials Project

Abstract

Mn2C9SO8F3P(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight fluoroform molecules, four phosphine molecules, and four Mn2C9SO8F3 clusters. In each Mn2C9SO8F3 cluster, there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.83–1.87 Å. The Mn–S bond length is 2.43 Å. In the second Mn2+ site, Mn2+ is bonded to four C+1.64+ and one S2- atom to form distorted corner-sharing MnC4S square pyramids. There are a spread of Mn–C bond distances ranging from 1.82–1.87 Å. The Mn–S bond length is 2.43 Å. There are nine inequivalent C+1.64+ sites. In the first C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.64+ site, C+1.64+ is bonded in a trigonal non-coplanar geometry to one S2- and three F1- atoms. The C–S bond length is 1.82 Å. There is one shorter (1.36 Å) and two longer (1.37 Å) C–F bond length. In the sixth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.64+ site, C+1.64+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to two Mn2+ and one C+1.64+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.64+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+1.64+ atom.