Materials Data on Na11B21(BrO18)2 by Materials Project

Na11B21(O18Br)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. The Na–Br bond length is 3.46 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.28–3.17 Å. The Na–Br bond length is 3.32 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Br1- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.01 Å. There are one shorter (2.94 Å) and one longer (3.26 Å) Na–Br bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to five O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.24–2.94 Å. The Na–Br bond length is 2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.38–2.78 Å. The Na–Br bond length is 3.13 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent Br1- atoms. There are two shorter (2.32 Å) and two longer (2.36 Å) Na–O bond lengths. Both Na–Br bond lengths are 3.35 Å. There are eleven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the second 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 1.44–1.52 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 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 1.46–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.53 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eighth 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 1.45–1.53 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to three Na1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two B3+ atoms. Br1- is bonded in a 7-coordinate geometry to seven Na1+ atoms.