DOI: 10.17188/1681684
title: Materials Data on Zn3B7BrO13 by Materials Project

description: Zn3B7O13Br crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. The Zn–Br bond length is 2.61 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.04–2.14 Å. The Zn–Br bond length is 2.63 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- and one Br1- atom to form distorted ZnBrO4 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two ZnBrO4 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.05–2.14 Å. The Zn–Br bond length is 2.65 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There is three shorter (1.47 Å) and one longer (1.51 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 three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three BO4 tetrahedra and corners with four ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.57 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three ZnBrO4 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three 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 distorted trigonal planar geometry to one Zn2+ and two 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. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two B3+ atoms. Br1- is bonded in a 3-coordinate geometry to three Zn2+ atoms.