Materials Data on BeCuO5F4 by Materials Project

Abstract

(BeCu(OF)4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one oxygen molecule and one BeCu(OF)4 sheet oriented in the (0, 1, 0) direction. In the BeCu(OF)4 sheet, there are two inequivalent Be sites. In the first Be site, Be is bonded to four F atoms to form distorted BeF4 trigonal pyramids that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Be–F bond distances ranging from 1.41–1.94 Å. In the second Be site, Be is bonded to four F atoms to form distorted BeF4 trigonal pyramids that share a cornercorner with one CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Be–F bond distances ranging from 1.41–1.94 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four O and two equivalent F atoms to form distorted CuO4F2 octahedra that share corners with two BeF4 trigonal pyramids. All Cu–O bond lengths are 2.05 Å. Both Cu–F bond lengths are 2.19 Å. In the second Cu site, Cu is bonded in a 4-coordinate geometry to four O and four F atoms. There are a spread of Cu–O bond distances ranging from 2.16–7.44 Å. There are a spread of Cu–F bond distances ranging from 1.77–6.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.21 Å. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. There are five inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Be and one Cu atom. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Be and two equivalent Cu atoms. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Be and two equivalent Cu atoms. In the fourth F site, F is bonded in a single-bond geometry to one Be atom. In the fifth F site, F is bonded in a single-bond geometry to one Be atom.