Materials Data on Na2Zr2O5 by Materials Project

Abstract

Na2Zr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. In the second Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.86 Å. Zr4+ is bonded to five O2- atoms to form distorted corner-sharing ZrO5 square pyramids. There are one shorter (2.03 Å) and four longer (2.07 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedral tilt angles are 0°.