Materials Data on Mn6OF11 by Materials Project

Abstract

Mn6OF11 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are nine inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.18–2.37 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 2.20 Å. There are a spread of Mn–F bond distances ranging from 2.21–2.34 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.30 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.23–2.34 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.22–2.36 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.25–2.32 Å. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.14–2.42 Å. In the eighth Mn+2.17+ site, Mn+2.17+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.17–2.38 Å. In the ninth Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both Mn–O bond lengths are 1.88 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.52 Å. O2- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to four Mn+2.17+ atoms. In the second F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted corner and edge-sharing FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the sixth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the seventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eighth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of corner and edge-sharing FMn4 tetrahedra.