Materials Data on Na3B6BrO10 by Materials Project

Abstract

Na3B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- and two equivalent Br1- atoms to form distorted NaBr2O4 octahedra that share corners with two equivalent NaBr2O4 octahedra and edges with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are two shorter (2.43 Å) and two longer (2.59 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.02 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.91 Å. There are one shorter (3.22 Å) and one longer (3.43 Å) Na–Br bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.36 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 is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and an edgeedge with one NaBr2O4 octahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded to two Na1+ and two B3+ atoms to form distorted corner-sharing ONa2B2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 6-coordinate geometry to six Na1+ atoms.