Materials Data on CsB9O13 by Materials Project
CsB9O13 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to two equivalent O atoms. Both Cs–O bond lengths are 2.97 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.34 Å) and two longer (1.40 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.32 Å) and two longer (1.41 Å) B–O bond length. In the fourth B site, B is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.46 Å) and two longer (1.48 Å) B–O bond length. In the fifth B site, B is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.33 Å) and one longer (1.43 Å) B–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two B atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms.