Materials Data on Fe2Te4BrClO10 by Materials Project

Fe2Te4O10BrCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.34 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.00 Å. In the second Te4+ site, Te4+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.59 Å. In the third Te4+ site, Te4+ is bonded in a 5-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.57 Å. The Te–Br bond length is 3.17 Å. In the fourth Te4+ site, Te4+ is bonded in a 2-coordinate geometry to two O2-, two equivalent Br1-, and one Cl1- atom. There is one shorter (1.88 Å) and one longer (1.92 Å) Te–O bond length. There are one shorter (3.25 Å) and one longer (3.31 Å) Te–Br bond lengths. The Te–Cl bond length is 2.39 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded to three Fe3+ and one Te4+ atom to form distorted edge-sharing OFe3Te tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Te4+ atom. Br1- is bonded in a 3-coordinate geometry to three Te4+ atoms. Cl1- is bonded in a single-bond geometry to one Te4+ atom.