Materials Data on ZrBiO4 by Materials Project

Abstract

ZrBiO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. In the second Zr3+ site, Zr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.10 Å) and four longer (2.48 Å) Zr–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. In the second Bi5+ site, Bi5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. O2- is bonded to two Zr3+ and two equivalent Bi5+ atoms to form a mixture of distorted corner and edge-sharing OZr2Bi2 tetrahedra.