Materials Data on RbNa2B6BrO10 by Materials Project

RbNa2B6O10Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Rb–O bond lengths. Both Rb–Br bond lengths are 3.36 Å. There are two inequivalent Na1+ sites. In the first 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 2.50–3.02 Å. There are one shorter (3.12 Å) and one longer (3.34 Å) Na–Br bond lengths. In the second 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 corners with four BO4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are two shorter (2.30 Å) and two longer (2.55 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.23 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 (1.37 Å) and two longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent NaBr2O4 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the third 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 fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaBr2O4 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Na1+, and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Na1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. Br1- is bonded to two equivalent Rb1+ and four Na1+ atoms to form distorted corner-sharing BrRb2Na4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.