Materials Data on Cs2TaCuCl6 by Materials Project

Abstract

Cs2TaCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent TaCl6 octahedra, and faces with four equivalent CuCl6 octahedra. There are eight shorter (3.62 Å) and four longer (3.63 Å) Cs–Cl bond lengths. Ta3+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Cl bond lengths are 2.51 Å. Cu1+ is bonded to six Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent TaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.60 Å) and four longer (2.63 Å) Cu–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom.