Materials Data on ZnBi2B2O7 by Materials Project

Abstract

ZnB2Bi2O7 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.53 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.42 Å) B–O bond length. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.70 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one B3+, and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one B3+, and one Bi3+ atom.