Materials Data on La2Ti2CuO8 by Materials Project
La2Ti2CuO8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.70 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with two equivalent CuO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.81–1.95 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent TiO5 trigonal bipyramids and corners with four equivalent CuO4 trigonal pyramids. All Cu–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms.