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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form distorted GdO6 octahedra that share corners with six ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are two shorter (2.26 Å) and four longer (2.31 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.40–2.74 Å. In the third Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six ZrO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.28–2.58 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 corners with two equivalent GdO6 octahedra, corners with four ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Zr–O bond distances ranging from 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.61 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two equivalent GdO6 octahedra, corners with four equivalent ZrO6 octahedra, and edges with two equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–62°. There are four shorter (2.10 Å) and two longer (2.15 Å) Zr–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Zr4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form a mixture of corner and edge-sharing OGd3Zr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.29 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Zr–O bond lengths are 2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.24–2.61 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.11–2.68 Å. In the third Gd3+ site, Gd3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.79 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.77 Å. In the fifth Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.70 Å. In the sixth Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.23–2.82 Å. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four O2- atoms to form corner-sharing ZrO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.84–2.09 Å. In the second Zr4+ site, Zr4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zr–O bond distances ranging from 1.90–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO4 tetrahedra and a cornercorner with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 1.88–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 square pyramids that share corners with two equivalent ZrO6 octahedra and a cornercorner with one ZrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Zr–O bond distances ranging from 1.95–2.19 Å. In the fifth Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share a cornercorner with one ZrO6 octahedra, corners with two ZrO5 square pyramids, and a cornercorner with one ZrO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zr–O bond distances ranging from 1.95–2.23 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.38 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Gd3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Zr4+ atoms. In the thirteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 trigonal pyramids that share corners with two equivalent OGd4 tetrahedra and an edgeedge with one OGd2Zr2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form distorted OGd2Zr2 tetrahedra that share an edgeedge with one OGd4 tetrahedra and an edgeedge with one OGd2Zr2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Gd3+ and two Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one Gd3+ and one Zr4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Gd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.31 Å) and six longer (2.56 Å) Gd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.70 Å. In the second Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.47 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZrO5 trigonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.02–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Gd3+ and three Zr4+ atoms to form distorted OGdZr3 trigonal pyramids that share corners with two equivalent OGd3Zr tetrahedra, a cornercorner with one OGd3Zr trigonal pyramid, and edges with two OGdZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr tetrahedra that share corners with two equivalent OGd3Zr tetrahedra, corners with five OGdZr3 trigonal pyramids, and an edgeedge with one OGd3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Gd3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Gd3+ and one Zr4+ atom to form distorted OGd3Zr trigonal pyramids that share corners with three equivalent OGd3Zr tetrahedra, a cornercorner with one OGdZr3 trigonal pyramid, an edgeedge with one OGd3Zr tetrahedra, and edges with two OGdZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Gd3+ and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZrO3 by Materials Project

GdZrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd3+ is bonded to twelve equivalent O2- atoms to form GdO12 cuboctahedra that share corners with twelve equivalent GdO12 cuboctahedra, faces with six equivalent GdO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Gd–O bond lengths are 2.94 Å. Zr3+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent ZrO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.08 Å. O2- is bonded in a distorted linear geometry to four equivalent Gd3+ and two equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Zr2O7 by Materials Project

Gd2Zr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.27 Å) and two longer (2.28 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.10 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second 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 2.29–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Gd3+ and two Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OGd2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗