Materials Data on LaTiZnFeO6 by Materials Project

Abstract

LaTiFeZnO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.74 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six equivalent FeO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.28 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–43°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one La3+, one Ti4+, one Fe3+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Fe3+ atom.