Materials Data on SrTiCuO4 by Materials Project
SrTiCuO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.81 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent CuO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Ti4+ atom. In the second O2- site, O2- is bonded to one Ti4+ and four equivalent Cu2+ atoms to form OTiCu4 square pyramids that share corners with four equivalent OTiCu4 square pyramids, corners with four equivalent OSr2Ti2Cu trigonal bipyramids, edges with four equivalent OTiCu4 square pyramids, and edges with four equivalent OSr2Ti2Cu trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ti4+, and one Cu2+ atom to form distorted OSr2Ti2Cu trigonal bipyramids that share corners with two equivalent OTiCu4 square pyramids, corners with five equivalent OSr2Ti2Cu trigonal bipyramids, edges with two equivalent OTiCu4 square pyramids, and edges with four equivalent OSr2Ti2Cu trigonal bipyramids.