Materials Data on Na2BH4ClO4 by Materials Project

Abstract

Na2BH4O4Cl crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form NaCl2O4 octahedra that share corners with two equivalent NaCl2O4 octahedra, corners with four equivalent BO4 tetrahedra, and edges with four equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–O bond lengths are 2.48 Å. Both Na–Cl bond lengths are 2.86 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with eight equivalent NaCl2O4 octahedra. The corner-sharing octahedral tilt angles are 54°. All B–O bond lengths are 1.50 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+, one B3+, and one H1+ atom. Cl1- is bonded to four equivalent Na1+ atoms to form distorted corner-sharing ClNa4 trigonal pyramids.