Materials Data on HfZrO4 by Materials Project

Abstract

HfZrO4 is Fluorite-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.18–2.23 Å. In the second Hf4+ site, Hf4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Hf–O bond distances ranging from 2.17–2.25 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two Hf4+ and two Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Hf4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OHf2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Hf4+ atoms to form a mixture of edge and corner-sharing OHf4 tetrahedra.