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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Eu2Zr2O7 by Materials Project

Eu2Zr2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.62 Å) Eu–O bond lengths. In the second Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.62 Å) Eu–O bond lengths. In the third Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.35 Å) and six longer (2.62 Å) Eu–O bond lengths. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Eu3+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEu2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Eu3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OEu2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to four Eu3+ atoms to form a mixture of edge and corner-sharing OEu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZr4O9 by Materials Project

EuZr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.26 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OZr4 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Eu2+ and two Zr4+ atoms to form distorted OEu2Zr2 trigonal pyramids that share corners with twelve OEuZr3 tetrahedra, corners with two equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZrO3 by Materials Project

EuZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Eu–O bond lengths are 2.97 Å. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu2+ and two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗