Materials Data on Ca2Ta3CuBrO10 by Materials Project

Ca2Ta3CuO10Br is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–3.02 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 1.97 Å. In the second Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.80–2.27 Å. Cu2+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Cu–O bond lengths are 1.86 Å. All Cu–Br bond lengths are 2.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to four equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ca2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one Cu2+ atom. Br1- is bonded in a square co-planar geometry to four equivalent Cu2+ atoms.