Materials Data on YZrO3 by Materials Project

Abstract

YZrO3 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five 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 ZrO6 octahedra, corners with three YO6 octahedra, an edgeedge with one YO6 octahedra, and edges with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–77°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with four ZrO6 octahedra, edges with two ZrO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are a spread of Y–O bond distances ranging from 2.23–2.39 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four ZrO6 octahedra, edges with two equivalent ZrO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Y–O bond distances ranging from 2.27–2.30 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, edges with two equivalent YO6 octahedra, and edges with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two ZrO6 octahedra, corners with three YO6 octahedra, edges with two ZrO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 47–77°. There are a spread of Y–O bond distances ranging from 2.22–2.40 Å. There are five inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with four YO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 41–72°. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the second Zr3+ site, Zr3+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two ZrO6 octahedra, corners with three YO6 octahedra, edges with two ZrO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 41–71°. There are a spread of Zr–O bond distances ranging from 2.11–2.33 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 2.10–2.47 Å. In the fourth 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 2.10–2.41 Å. In the fifth Zr3+ site, Zr3+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with four YO6 octahedra, an edgeedge with one ZrO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 40–75°. There are a spread of Zr–O bond distances ranging from 2.12–2.27 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form OY2Zr2 tetrahedra that share corners with ten OY2Zr2 tetrahedra, corners with two equivalent OY3Zr trigonal pyramids, an edgeedge with one OY2Zr2 tetrahedra, and edges with three OY3Zr trigonal pyramids. In the second O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form OY2Zr2 tetrahedra that share corners with eight OY2Zr2 tetrahedra, corners with four OYZr3 trigonal pyramids, edges with two OYZr3 tetrahedra, and edges with two equivalent OY3Zr trigonal pyramids. In the third O2- site, O2- is bonded to one Y3+ and three Zr3+ atoms to form distorted OYZr3 tetrahedra that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, edges with three OYZr3 tetrahedra, and an edgeedge with one OYZr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form distorted OY2Zr2 tetrahedra that share corners with eight OY2Zr2 tetrahedra, corners with four OYZr3 trigonal pyramids, edges with three OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the fifth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form distorted OY2Zr2 tetrahedra that share corners with ten OY2Zr2 tetrahedra, corners with two equivalent OY3Zr trigonal pyramids, edges with three OYZr3 tetrahedra, and an edgeedge with one OYZr3 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form OY2Zr2 tetrahedra that share corners with ten OY2Zr2 tetrahedra, corners with two equivalent OY3Zr trigonal pyramids, edges with three OYZr3 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the seventh O2- site, O2- is bonded to one Y3+ and three Zr3+ atoms to form distorted OYZr3 trigonal pyramids that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, and edges with four OY2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded to one Y3+ and three Zr3+ atoms to form distorted OYZr3 tetrahedra that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, and edges with four OYZr3 tetrahedra. In the ninth O2- site, O2- is bonded to three Y3+ and one Zr3+ atom to form distorted OY3Zr trigonal pyramids that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, edges with three OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the tenth O2- site, O2- is bonded to two Y3+ and two Zr3+ atoms to form distorted OY2Zr2 tetrahedra that share corners with eight OY2Zr2 tetrahedra, corners with four OYZr3 trigonal pyramids, and edges with four OY3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Zr3+ atom to form OY3Zr tetrahedra that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, edges with three OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Y3+ and one Zr3+ atom to form distorted OY3Zr trigonal pyramids that share corners with nine OY2Zr2 tetrahedra, corners with three OYZr3 trigonal pyramids, edges with three OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid.