DOE OSTI2020
Mn6OF11 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted corner-sharing MnO2F2 tetrahedra. Both Mn–O bond lengths are 1.89 Å. Both Mn–F bond lengths are 2.03 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.77 Å. There are a spread of Mn–F bond distances ranging from 2.19–2.41 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.10–2.56 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 2.19–2.40 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Mn–O bond length is 2.19 Å. There are a spread of Mn–F bond distances ranging from 2.17–2.47 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 pentagonal pyramids. Both Mn–O bond lengths are 2.03 Å. There are two shorter (1.99 Å) and two longer (2.15 Å) Mn–F bond lengths. In the seventh Mn+2.17+ site, Mn+2.17+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Mn–F bond distances ranging from 2.12–2.67 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 2.22–2.35 Å. O2- is bonded in a 3-coordinate geometry to four 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 edge and corner-sharing FMn4 tetrahedra. In the third F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Mn+2.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the eighth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of edge and corner-sharing FMn4 tetrahedra. In the ninth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the tenth F1- site, F1- is bonded to four Mn+2.17+ atoms to form a mixture of distorted edge and corner-sharing FMn4 tetrahedra. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms.