Materials Data on Ba2ZnO3 by Materials Project

Abstract

Ba2ZnO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.36 Å. In the second Ba2+ site, Ba2+ is bonded to seven O2- atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent BaO7 pentagonal bipyramids, a cornercorner with one ZnO4 tetrahedra, edges with three equivalent BaO7 pentagonal bipyramids, and edges with four equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one BaO7 pentagonal bipyramid, corners with two equivalent ZnO4 tetrahedra, and edges with four equivalent BaO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Ba2+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted octahedral geometry to four Ba2+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ and one Zn2+ atom.