Materials Data on Ba4Br6O by Materials Project

Abstract

Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids.