Materials Data on Na4Al3Si3B(HO3)4 by Materials Project

Abstract

Na4Al3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Al3(SiO4)3 framework, Na1+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.36 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si+1.33+ atom.