Materials Data on MnTeC5O6F5 by Materials Project

Abstract

MnC5TeO6F5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four MnC5TeO6F5 clusters. Mn2+ is bonded to five C+3.40+ and one O2- atom to form MnC5O octahedra that share a cornercorner with one TeOF5 octahedra. The corner-sharing octahedral tilt angles are 45°. There is one shorter (1.85 Å) and four longer (1.89 Å) Mn–C bond length. The Mn–O bond length is 2.08 Å. There are five inequivalent C+3.40+ sites. In the first C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+3.40+ site, C+3.40+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. Te2- is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one MnC5O octahedra. The corner-sharing octahedral tilt angles are 45°. The Te–O bond length is 1.84 Å. There are a spread of Te–F bond distances ranging from 1.90–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Te2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+3.40+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2- atom.