Materials Data on Fe2Te4HClO12 by Materials Project

Abstract

Fe2HTe4O12Cl 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 1.93–2.13 Å. 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 Te+4.50+ sites. In the first Te+4.50+ site, Te+4.50+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.45 Å. In the second Te+4.50+ site, Te+4.50+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.88–2.19 Å. The Te–Cl bond length is 2.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one H1+ and two Te+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Te+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Te+4.50+ atom. Cl1- is bonded in a distorted linear geometry to two equivalent Te+4.50+ atoms.