Materials Data on Yb4Zr3O12 by Materials Project

Abstract

Zr3Yb4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with two YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Yb–O bond distances ranging from 2.29–2.56 Å. In the second Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.45 Å. In the third Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one YbO7 pentagonal bipyramid, and edges with two equivalent ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Yb–O bond distances ranging from 2.29–2.50 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.25–2.43 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 ZrO7 pentagonal bipyramid, corners with two YbO7 pentagonal bipyramids, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with two YbO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the second 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 YbO7 pentagonal bipyramid, an edgeedge with one ZrO6 octahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Zr–O bond distances ranging from 2.08–2.27 Å. In the third 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 2.05–2.48 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing OYb2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Yb3+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with six OYb2Zr2 tetrahedra, a cornercorner with one OYb3Zr trigonal pyramid, and edges with three OYb2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with five OYb2Zr2 tetrahedra, corners with three equivalent OYb3Zr trigonal pyramids, and edges with four OYb2Zr2 tetrahedra. In the sixth O2- site, O2- is bonded to two Yb3+ and two Zr4+ atoms to form distorted OYb2Zr2 tetrahedra that share corners with six OYb3Zr tetrahedra, corners with two equivalent OYb3Zr trigonal pyramids, and edges with three OYb2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two equivalent Zr4+ atoms. In the ninth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form OYb3Zr tetrahedra that share corners with eight OYb2Zr2 tetrahedra, edges with two OYb3Zr tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the tenth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with eight OYb2Zr2 tetrahedra, a cornercorner with one OYb3Zr trigonal pyramid, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr tetrahedra that share corners with seven OYb2Zr2 tetrahedra, corners with two equivalent OYb3Zr trigonal pyramids, edges with three OYb2Zr2 tetrahedra, and an edgeedge with one OYb3Zr trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Zr4+ atom to form distorted OYb3Zr trigonal pyramids that share corners with nine OYb3Zr tetrahedra and edges with four OYb2Zr2 tetrahedra.