Materials Data on Fe2Te4H3ClO12 by Materials Project

Abstract

H3Fe2(TeO3)4Cl crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.13 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.92 Å) and two longer (1.96 Å) Te–O bond length. The Te–Cl bond length is 3.14 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.95 Å. The Te–Cl bond length is 3.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+, one H1+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one Te4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms.