Materials Data on ZrB2O5 by Materials Project
B2O3ZrO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one B3+ atom.