Materials Data on Y4Zr3O12 by Materials Project

Abstract

Y4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one ZrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Y–O bond distances ranging from 2.24–2.55 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.71 Å. In the third Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.70 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.56 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one YO7 pentagonal bipyramid, and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.11–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.55 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one YO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, and an edgeedge with one YO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and three Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Y3+ and two Zr4+ atoms to form distorted OY2Zr2 tetrahedra that share corners with six OY3Zr tetrahedra, corners with two equivalent OY2Zr2 trigonal pyramids, and edges with two OY3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Zr4+ atom. In the seventh O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OY3Zr tetrahedra. In the eighth O2- site, O2- is bonded to two Y3+ and two Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with five OY3Zr tetrahedra, a cornercorner with one OY2Zr2 trigonal pyramid, edges with three OY2Zr2 tetrahedra, and an edgeedge with one OY2Zr2 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form OY3Zr tetrahedra that share corners with seven OY2Zr2 tetrahedra, edges with two OY3Zr tetrahedra, and an edgeedge with one OY2Zr2 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted OY3Zr tetrahedra that share corners with six OY2Zr2 tetrahedra, corners with two equivalent OY2Zr2 trigonal pyramids, and edges with three OY3Zr tetrahedra. In the eleventh O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted OY3Zr tetrahedra that share corners with six OY2Zr2 tetrahedra, corners with two equivalent OY2Zr2 trigonal pyramids, and edges with three OY3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to two Y3+ and two Zr4+ atoms to form distorted OY2Zr2 trigonal pyramids that share corners with eight OY2Zr2 tetrahedra and edges with three OY3Zr tetrahedra.