Materials Data on Zn3B7ClO13 by Materials Project

Abstract

Zn3B7O13Cl crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- and one Cl1- atom to form ZnClO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent ZnClO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. The Zn–Cl bond length is 2.49 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.57 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent ZnClO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms.