Materials Data on Mn8Cl3O10 by Materials Project

Abstract

Mn8O10Cl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn+2.88+ sites. In the first Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.58 Å) and four longer (2.65 Å) Mn–Cl bond lengths. In the second Mn+2.88+ site, Mn+2.88+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Mn–O bond lengths are 2.31 Å. In the third Mn+2.88+ site, Mn+2.88+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.99 Å) and four longer (2.09 Å) Mn–O bond lengths. In the fourth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Cl1- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.92 Å. In the fifth Mn+2.88+ site, Mn+2.88+ is bonded in a distorted square co-planar geometry to four O2- and two Cl1- atoms. There is two shorter (1.89 Å) and two longer (1.96 Å) Mn–O bond length. Both Mn–Cl bond lengths are 2.89 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.88+ atoms to form a mixture of distorted edge and corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.88+ atoms. There is two shorter (1.89 Å) and one longer (2.09 Å) O–Mn bond length. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Mn+2.88+ atoms.