Materials Data on Nd3RuO7 by Materials Project

Abstract

Nd3RuO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Nd–O bond distances ranging from 2.32–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nd–O bond distances ranging from 2.30–2.54 Å. In the fifth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Nd–O bond distances ranging from 2.30–2.56 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Nd–O bond distances ranging from 2.31–2.56 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 four NdO7 pentagonal bipyramids, and edges with four NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.97 Å) and four longer (2.00 Å) Ru–O bond length. 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 four NdO7 pentagonal bipyramids, and edges with four NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ru5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two equivalent Ru5+ atoms. In the sixth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom.