Materials Data on Zn3B7BrO13 by Materials Project

Abstract

Zn3B7O13Br crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of one Zn3B7O13Br sheet oriented in the (0, 1, 0) direction. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (1.93 Å) and one longer (2.24 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.04 Å. There are seven inequivalent B3+ sites. In the first 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 second B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.36 Å) and one longer (1.39 Å) B–O bond length. 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 1.34–1.41 Å. In the fourth B3+ site, B3+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a 2-coordinate geometry to one O2- and one Br1- atom. The B–O bond length is 1.34 Å. The B–Br bond length is 1.96 Å. In the sixth 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 1.32–1.45 Å. In the seventh B3+ site, B3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.25 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one B3+ atom. Br1- is bonded in a distorted single-bond geometry to one B3+ atom.