Materials Data on Sr4Ir3O10 by Materials Project
Sr4Ir3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight IrO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.80–2.82 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 five IrO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Ir–O bond distances ranging from 2.00–2.09 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.99 Å) and two longer (2.01 Å) Ir–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form distorted OSr5Ir octahedra that share corners with seventeen OSr4Ir2 octahedra, edges with eight equivalent OSr5Ir octahedra, and faces with four equivalent OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Ir4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.