DOI: 10.17188/1733515
title: Materials Data on Nd3IrO7 by Materials Project

description: Nd3IrO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form NdO7 pentagonal bipyramids that share corners with two IrO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two IrO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Nd–O bond distances ranging from 2.31–2.54 Å. In the third Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two IrO6 octahedra, corners with three equivalent NdO7 pentagonal bipyramids, edges with two IrO6 octahedra, and edges with two equivalent NdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are two inequivalent Ir5+ sites. In the first Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four NdO7 pentagonal bipyramids, and edges with four NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.96 Å) and four longer (2.03 Å) Ir–O bond length. In the second Ir5+ site, Ir5+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent IrO6 octahedra, corners with four NdO7 pentagonal bipyramids, and edges with four NdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ir–O bond distances ranging from 1.94–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ir5+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra, corners with two equivalent ONd3Ir trigonal pyramids, an edgeedge with one ONd4 tetrahedra, and an edgeedge with one ONd3Ir trigonal pyramid. In the third O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra, corners with two equivalent ONd3Ir trigonal pyramids, an edgeedge with one ONd4 tetrahedra, and an edgeedge with one ONd3Ir trigonal pyramid. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Ir5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ir5+ atom. In the sixth O2- site, O2- is bonded to three Nd3+ and one Ir5+ atom to form distorted ONd3Ir trigonal pyramids that share corners with four ONd4 tetrahedra, a cornercorner with one ONd3Ir trigonal pyramid, edges with two ONd4 tetrahedra, and an edgeedge with one ONd3Ir trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ir5+ atom.