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DOE OSTI2020

Materials Data on Gd3RuO7 by Materials Project

Gd3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Gd–O bond distances ranging from 2.24–2.54 Å. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.68 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Ru5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Ru2O7 by Materials Project

Gd2Ru2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.23 Å) and six longer (2.51 Å) Gd–O bond lengths. Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ru–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Gd3+ and two equivalent Ru4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ru2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5(RuO7)2 by Materials Project

Gd5(RuO7)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded to seven O atoms to form distorted GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two RuO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–37°. There are a spread of Gd–O bond distances ranging from 2.21–2.51 Å. In the second Gd site, Gd is bonded in a distorted square co-planar geometry to eight O atoms. There are four shorter (2.25 Å) and four longer (2.82 Å) Gd–O bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.91 Å) and two longer (2.02 Å) Ru–O bond length. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is four shorter (1.90 Å) and two longer (2.00 Å) Ru–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the second O site, O is bonded in a 4-coordinate geometry to three Gd and one Ru atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Gd and one Ru atom. In the fourth O site, O is bonded to two equivalent Gd and two Ru atoms to form distorted corner-sharing OGd2Ru2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3RuO7 by Materials Project

Gd3RuO7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.93 Å. In the third Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with two RuO6 octahedra, corners with two equivalent GdO7 pentagonal bipyramids, and edges with two RuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Gd–O bond distances ranging from 2.23–2.49 Å. In the fourth 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 2.28–2.58 Å. In the fifth 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 2.31–2.55 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 2.34–2.54 Å. There are two inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ru–O bond distances ranging from 1.93–2.01 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with two GdO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the second O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the third O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two OGd3Ru trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with five OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and edges with two equivalent OGd3Ru trigonal pyramids. In the seventh O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, and edges with two OGd4 tetrahedra. In the eighth O2- site, O2- is bonded to three Gd3+ and one Ru5+ atom to form distorted OGd3Ru trigonal pyramids that share corners with four OGd4 tetrahedra, corners with seven OGd3Ru trigonal pyramids, edges with two OGd4 tetrahedra, and an edgeedge with one OGd3Ru trigonal pyramid. In the ninth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Gd3+ and one Ru5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms. In the twelfth O2- site, O2- is bonded to four Gd3+ atoms to form OGd4 tetrahedra that share corners with six OGd4 tetrahedra, corners with six OGd3Ru trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Ru trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ru5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ru5+ atoms.

36 MATERIALS SCIENCE↗