Materials Data on BaB2H10O9 by Materials Project

BaB2(H3O4)2H2H2O crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen molecules; four water molecules; and two BaB2(H3O4)2 ribbons oriented in the (0, 1, 0) direction. In each BaB2(H3O4)2 ribbon, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.84 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 are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth 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 sixth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one B3+ atom.