Materials Data on Gd3RuO7 by Materials Project

Abstract

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.