Materials Data on Nd3RuO7 by Materials Project
Nd3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first 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 equivalent NdO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Nd–O bond distances ranging from 2.31–2.56 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.74 Å) Nd–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 NdO7 pentagonal bipyramids, and edges with four equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.98 Å) and two longer (2.00 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 Nd3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ru5+ atom.