Materials Data on ZrBiO4 by Materials Project

Abstract

ZrBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.04–2.26 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent ZrO6 octahedra and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Bi–O bond distances ranging from 2.12–2.24 Å. In the second Bi5+ site, Bi5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.47 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Zr3+ and two Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zr3+ and two Bi5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zr3+ and two Bi5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zr3+ and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Zr3+ and one Bi5+ atom.