Materials Data on BaTiCu4P4O17 by Materials Project

Abstract

BaTiCu4P4O17 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.78 Å) and four longer (2.93 Å) Ba–O bond lengths. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent CuO5 square pyramids and corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (1.98 Å) Ti–O bond length. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent PO4 tetrahedra, a cornercorner with one TiO5 trigonal bipyramid, and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.66 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 square pyramids and a cornercorner with one TiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom.