NaCa3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. O(1) is bonded to one Na(1), four equivalent Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaCa4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-65°.
NaCa3IrO6 crystallizes in the trigonal R-3c space group. Na(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Na(1)-O(1) bond lengths are 2.36 Å. Ca(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. There are a spread of Ca(1)-O(1) bond distances ranging from 2.39-2.79 Å. Ir(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ir(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to one Na(1), four equivalent Ca(1), and one Ir(1) atom to form a mixture of distorted face, corner, and edge-sharing ONaCa4Ir octahedra. The corner-sharing octahedral tilt angles range from 0-65°.