Materials Data on LaTiAgO4 by Materials Project

Abstract

AgLaTiO4 crystallizes in the tetragonal P4/nmm 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 five equivalent AgO5 square pyramids and corners with four equivalent TiO5 trigonal bipyramids. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Ag1+ is bonded to five equivalent O2- atoms to form distorted AgO5 square pyramids that share corners with four equivalent AgO5 square pyramids, corners with five equivalent TiO5 trigonal bipyramids, and edges with eight equivalent AgO5 square pyramids. There are one shorter (2.36 Å) and four longer (2.66 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and five equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing OTiAg5 octahedra. The corner-sharing octahedral tilt angles are 11°. 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.