Materials Data on KCuB7O13 by Materials Project
KCuB7O13 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.37 Å. Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded in a tetrahedral geometry to four O atoms. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the third 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 1.37–1.39 Å. In the fourth 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 1.36–1.41 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the second O site, O is bonded in a 1-coordinate geometry to three equivalent K and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Cu and two B atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one B atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms.