Materials Data on Na2ZrO3 by Materials Project

Abstract

Na2ZrO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.41 Å) and four longer (2.42 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ZrO6 octahedra, edges with four ZrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are two shorter (2.32 Å) and four longer (2.57 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four ZrO6 octahedra, edges with four ZrO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zr–O bond distances ranging from 2.14–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent ZrO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are four shorter (2.14 Å) and two longer (2.17 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the second O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to four Na1+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.