DOI: 10.17188/1716956
title: Materials Data on Cr3Te5Cl3O13 by Materials Project

description: Cr3Te5O13Cl3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. There are five 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 1.87–1.98 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.97 Å. There are one shorter (3.11 Å) and one longer (3.15 Å) Te–Cl bond lengths. In the third Te4+ site, Te4+ is bonded in a 6-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.86–2.20 Å. The Te–Cl bond length is 2.60 Å. In the fourth 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 1.87–2.05 Å. The Te–Cl bond length is 2.89 Å. In the fifth 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 1.90–1.98 Å. The Te–Cl bond length is 2.95 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Te4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Te4+ atoms.