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DOE OSTI · 1199903

Materials Data on BaH4(IO)2 by Materials Project

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Abstract

Ba(H2O)2(I)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydriodic acid molecules and two Ba(H2O)2 ribbons oriented in the (0, 0, 1) direction. In each Ba(H2O)2 ribbon, Ba2+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.86 Å) and two longer (2.94 Å) Ba–O bond lengths. There are two 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 0.99 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. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms.

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36 MATERIALS SCIENCEBa-H-I-OBaH4(IO)2crystal structure

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2020-07-14. Materials Data on BaH4(IO)2 by Materials Project. https://doi.org/10.17188/1199903

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