DOI: 10.17188/1705442
title: Materials Data on NaYIrO4 by Materials Project

description: NaYIrO4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six IrO6 octahedra, edges with three IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and faces with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–13°. There are two shorter (2.40 Å) and four longer (2.48 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.64 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.91 Å. In the second Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two equivalent IrO6 octahedra, edges with four equivalent IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Y–O bond distances ranging from 2.31–2.37 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent YO7 pentagonal bipyramids, corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.01–2.06 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with two equivalent NaO6 pentagonal pyramids, edges with two equivalent IrO6 octahedra, edges with two equivalent YO7 pentagonal bipyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.10 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir4+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa3YIr2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the second O2- site, O2- is bonded to two equivalent Na1+, two equivalent Y3+, and one Ir4+ atom to form distorted ONa2Y2Ir trigonal bipyramids that share corners with two equivalent ONa4Ir2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the third O2- site, O2- is bonded to four Y3+ and one Ir4+ atom to form distorted OY4Ir trigonal bipyramids that share corners with two equivalent ONa3YIr2 octahedra, corners with seven ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, and edges with five ONa2Y2Ir trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Y3+ and two equivalent Ir4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Y3+, and two equivalent Ir4+ atoms. In the sixth O2- site, O2- is bonded to four Na1+ and two equivalent Ir4+ atoms to form distorted ONa4Ir2 octahedra that share corners with four equivalent ONa3YIr2 octahedra, corners with four equivalent ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa4Ir2 octahedra, edges with four equivalent ONa2Y2Ir trigonal bipyramids, and faces with two equivalent ONa3YIr2 octahedra. The corner-sharing octahedral tilt angles are 37°. In the seventh O2- site, O2- is bonded to three Na1+, one Y3+, and two equivalent Ir4+ atoms to form distorted ONa3YIr2 octahedra that share corners with four ONa4Ir2 octahedra, corners with four ONa2Y2Ir trigonal bipyramids, edges with two equivalent ONa3YIr2 octahedra, edges with four ONa2Y2Ir trigonal bipyramids, and faces with two ONa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 37–57°.