Materials Data on Cu3BiTe2ClO8 by Materials Project
Cu3Bi(TeO3)2O2Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. All Cu–O bond lengths are 2.00 Å. The Cu–Cl bond length is 2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.96–2.00 Å. The Cu–Cl bond length is 3.07 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Bi3+, and one Te4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one Te4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Cu2+ atoms.