Materials Data on Ba3(BrO)2 by Materials Project

Abstract

Ba3(OBr)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.30–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.74 Å. There are a spread of Ba–Br bond distances ranging from 3.46–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.66 Å. There are a spread of Ba–Br bond distances ranging from 3.43–3.70 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.53–2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.50–3.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and five Br1- atoms. There are one shorter (2.53 Å) and one longer (2.55 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.41–3.84 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.66 Å. There are one shorter (3.41 Å) and two longer (3.50 Å) Ba–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted pentagonal planar geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.