Materials Data on YZrO3 by Materials Project

Abstract

YZrO3 crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Y–O bond distances ranging from 2.25–2.39 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Y–O bond distances ranging from 2.26–2.31 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Y–O bond distances ranging from 2.25–2.34 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with four YO6 octahedra, and edges with two equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Y–O bond distances ranging from 2.23–2.36 Å. There are three 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 YO6 octahedra and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Zr–O bond distances ranging from 2.13–2.34 Å. In the second Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.39 Å. In the third Zr3+ site, Zr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form distorted OY2Zr2 tetrahedra that share corners with twelve OY2Zr2 tetrahedra and edges with four OYZr3 tetrahedra. In the second O2- site, O2- is bonded to three Y3+ and one Zr3+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form distorted OY2Zr2 tetrahedra that share corners with twelve OY2Zr2 tetrahedra and edges with four OYZr3 tetrahedra. In the fourth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to one Y3+ and three Zr3+ atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the sixth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra.