DOI: 10.17188/1672775
title: Materials Data on Fe8Cu3Te12(Cl5O16)2 by Materials Project

description: Cu3Fe8Te12O32Cl10 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional and consists of one CuCl4 cluster; one CuCl2 ribbon oriented in the (1, 0, 0) direction; and one Fe4Te6O16Cl framework. In the CuCl4 cluster, Cu1+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.23 Å) and two longer (2.35 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the CuCl2 ribbon, there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Cl1- atoms to form edge-sharing CuCl4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.40 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cu1+ atoms. In the Fe4Te6O16Cl framework, there are two inequivalent Fe+2.88+ sites. In the first Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Fe–O bond distances ranging from 1.99–2.21 Å. In the second Fe+2.88+ site, Fe+2.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.95–2.15 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 is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.97 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.86 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.10 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.87 Å) and two longer (1.97 Å) Te–O bond length. The Te–Cl bond length is 3.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.88+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe+2.88+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.88+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.88+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.88+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Te4+ atoms.