Materials Data on Ba3Tl2Cl2O5 by Materials Project

Abstract

Ba3Tl2O5Cl2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.78 Å. There are four shorter (3.32 Å) and one longer (3.43 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TlClO5 square pyramids. There are four shorter (3.12 Å) and eight longer (3.34 Å) Ba–O bond lengths. Tl3+ is bonded to five O2- and one Cl1- atom to form distorted TlClO5 square pyramids that share corners with five equivalent TlClO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.19 Å) and four longer (2.23 Å) Tl–O bond lengths. The Tl–Cl bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and two equivalent Tl3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Tl2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one Tl3+ atom.