Materials Data on La2Zn2O5 by Materials Project

Abstract

La2Zn2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.03 Å) and two longer (2.30 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Zn2+ atoms.