Materials Data on BaB2(HO)8 by Materials Project
(BaB2H7O8)2H2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four dihydrogen molecules and two BaB2H7O8 sheets oriented in the (0, 1, 0) direction. In each BaB2H7O8 sheet, there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Ba–H bond length is 2.70 Å. There are a spread of Ba–O bond distances ranging from 2.77–2.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.19 Å. There are four 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 1.37–1.41 Å. In the second B3+ site, B3+ is bonded in a single-bond geometry to one O2- atom. The B–O bond length is 1.25 Å. In the third 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 1.30–1.49 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The B–H bond length is 1.21 Å. There is one shorter (1.31 Å) and one longer (1.44 Å) B–O bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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 0.97 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and one H1+ atom. The H–H bond length is 0.76 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. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the eleventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+ 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 distorted water-like geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.49 Å. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. 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 one Ba2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one B3+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one O2- atom. The O–O bond length is 1.28 Å. In the tenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+, one H1+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two H1+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287227
- Report Number(s):
- mp-720736
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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