Materials Data on Ba(HO)2 by Materials Project

Abstract

Ba(OH)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–3.06 Å. There are a spread of Ba–O bond distances ranging from 2.67–3.05 Å. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.87 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to six H1+ and eight O2- atoms. There are a spread of Ba–H bond distances ranging from 2.72–3.08 Å. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.60–2.87 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.05 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.54–2.96 Å. There are a spread of Ba–O bond distances ranging from 2.67–2.96 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three H1+ and seven O2- atoms. There are a spread of Ba–H bond distances ranging from 2.58–2.79 Å. There are a spread of Ba–O bond distances ranging from 2.75–2.87 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Ba–H bond distances ranging from 2.61–2.91 Å. There are a spread of Ba–O bond distances ranging from 2.62–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.53 Å) and one longer (2.71 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.65–2.91 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 1.01 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to three Ba2+ and one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one Ba2+ and one O2- atom. The H–O bond length is 0.98 Å. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to four Ba2+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three Ba2+ and one H1+ atom.