Materials Data on Mn3OF8 by Materials Project
Mn3OF8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.83 Å. There are a spread of Mn–F bond distances ranging from 1.88–2.04 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.92–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. The Mn–O bond length is 1.86 Å. There are a spread of Mn–F bond distances ranging from 1.91–2.07 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.85 Å. There are a spread of Mn–F bond distances ranging from 1.90–2.07 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.85–2.05 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.81 Å. There are a spread of Mn–F bond distances ranging from 1.84–2.05 Å. In the seventh Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. The Mn–O bond length is 1.82 Å. There are a spread of Mn–F bond distances ranging from 1.87–2.04 Å. In the eighth Mn+3.33+ site, Mn+3.33+ is bonded to one O2- and five F1- atoms to form corner-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–39°. The Mn–O bond length is 1.84 Å. There are a spread of Mn–F bond distances ranging from 1.89–1.99 Å. In the ninth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Mn–F bond distances ranging from 1.89–2.11 Å. In the tenth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.07 Å. In the eleventh Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Mn–F bond distances ranging from 1.89–2.08 Å. In the twelfth Mn+3.33+ site, Mn+3.33+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Mn–F bond distances ranging from 1.87–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. There are thirty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the twenty-ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms. In the thirty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Mn+3.33+ atoms.