Materials Data on Ba3B(BrO)3 by Materials Project

Abstract

Ba3BO3Br3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.92 Å. There are a spread of Ba–Br bond distances ranging from 3.49–3.63 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four O2- and four Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.79 Å. There are a spread of Ba–Br bond distances ranging from 3.44–3.90 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven Br1- atoms. There are one shorter (2.63 Å) and one longer (2.71 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.32–3.84 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two O2- and six Br1- atoms. There are one shorter (2.67 Å) and one longer (2.70 Å) Ba–O bond lengths. There are a spread of Ba–Br bond distances ranging from 3.38–3.78 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to three O2- and five Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are a spread of Ba–Br bond distances ranging from 3.35–3.76 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.56 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+, one B3+, and one Br1- atom. The O–Br bond length is 3.58 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted octahedral geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to six Ba2+ and two O2- atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.