Materials Data on Mn6O5F7 by Materials Project

Abstract

Mn6O5F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–56°. There are a spread of Mn–O bond distances ranging from 1.95–2.12 Å. There are a spread of Mn–F bond distances ranging from 1.98–2.13 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. Both Mn–O bond lengths are 1.93 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.17 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO2F4 octahedra and edges with three MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.00–2.13 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with five MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are one shorter (1.95 Å) and one longer (2.21 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.03–2.10 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with six MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. The Mn–O bond length is 2.03 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.31 Å. In the sixth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Mn–O bond distances ranging from 1.95–2.29 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the seventh Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form distorted MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.27 Å) and one longer (2.28 Å) Mn–F bond lengths. In the eighth Mn+2.83+ site, Mn+2.83+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with five MnO2F4 octahedra and edges with four MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Mn–F bond lengths. In the ninth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with six MnO3F3 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.38 Å. In the tenth Mn+2.83+ site, Mn+2.83+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.39 Å. In the eleventh Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.24 Å. In the twelfth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 24–59°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are a spread of Mn–F bond distances ranging from 2.02–2.33 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Mn+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Mn+2.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to four Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in an L-shaped geometry to two Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the thirteenth F1- site, F1- is bonded in a water-like geometry to two Mn+2.83+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.