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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y4Zr3O12 by Materials Project

Y4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first 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 2.21–2.69 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 2.26–2.62 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share a cornercorner with one ZrO6 octahedra and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.21–2.51 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 2.23–2.63 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 and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.10–2.17 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 2.09–2.60 Å. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted OY3Zr trigonal pyramids that share corners with seven OY2Zr2 tetrahedra, edges with two OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the sixth O2- site, O2- is bonded to two Y3+ and two equivalent Zr4+ atoms to form distorted OY2Zr2 tetrahedra that share corners with four OY3Zr tetrahedra, corners with three equivalent OY3Zr trigonal pyramids, edges with two OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to two Y3+ and two equivalent Zr4+ atoms to form distorted OY2Zr2 tetrahedra that share corners with eight OY3Zr tetrahedra and edges with three OY2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form OY3Zr tetrahedra that share corners with six OY2Zr2 tetrahedra, corners with two equivalent OY3Zr trigonal pyramids, edges with two OY2Zr2 tetrahedra, and an edgeedge with one OY3Zr trigonal pyramid. In the tenth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of edge and corner-sharing 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 seven OY2Zr2 tetrahedra, a cornercorner with one OY3Zr trigonal pyramid, and edges with two OY3Zr tetrahedra. In the twelfth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form distorted OY3Zr tetrahedra that share corners with six OY2Zr2 tetrahedra, a cornercorner with one OY3Zr trigonal pyramid, and edges with four OY2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Zr3O12 by Materials Project

Y4Zr3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first 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 2.23–2.57 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three ZrO6 octahedra, edges with three ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Y–O bond distances ranging from 2.24–2.48 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with four equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 octahedra that share corners with two equivalent ZrO6 octahedra, corners with two equivalent YO7 pentagonal bipyramids, an edgeedge with one ZrO6 octahedra, and edges with two equivalent YO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Zr–O bond distances ranging from 2.08–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the third O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of edge and corner-sharing OY3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to three Y3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OY3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Zr3O12 by Materials Project

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.

36 MATERIALS SCIENCE↗