Materials Data on Ba2ZrO3F2 by Materials Project

Abstract

Ba2ZrO3F2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to four O2- and six F1- atoms. There are two shorter (2.80 Å) and two longer (2.87 Å) Ba–O bond lengths. There are two shorter (2.80 Å) and four longer (2.93 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. All Ba–O bond lengths are 2.96 Å. Both Ba–F bond lengths are 2.68 Å. Zr4+ is bonded to five O2- and one F1- atom to form distorted corner-sharing ZrO5F octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of Zr–O bond distances ranging from 1.99–2.10 Å. The Zr–F bond length is 2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Zr4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Zr4+ atom.