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DOE OSTI · 1727781

Materials Data on RbLiMn(BH4)4 by Materials Project

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Abstract

RbLiMn(BH4)4 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two RbLiMn(BH4)4 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.93–3.07 Å. Li1+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.04–2.18 Å. Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 1.98–2.07 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.22–1.25 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There is two shorter (1.22 Å) and two longer (1.24 Å) B–H bond length. There are eight inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Li1+, one Mn2+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Li1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Li-Mn-Rbcrystal structureRbLiMn(BH4)4

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2020-05-01. Materials Data on RbLiMn(BH4)4 by Materials Project. https://doi.org/10.17188/1727781

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36 MATERIALS SCIENCE↗