Materials Data on Mn8O13F3 by Materials Project

Abstract

Mn8O13F3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are one shorter (2.08 Å) and one longer (2.17 Å) Mn–F bond lengths. In the second Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. The Mn–F bond length is 2.07 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. The Mn–F bond length is 2.05 Å. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.02 Å. The Mn–F bond length is 2.10 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. The Mn–F bond length is 2.03 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. The Mn–F bond length is 2.04 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. The Mn–F bond length is 2.14 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.89–1.98 Å. The Mn–F bond length is 2.02 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms.