Materials Data on Na4I2O by Materials Project
Na4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The Na–O bond length is 2.30 Å. There are one shorter (3.29 Å) and four longer (3.33 Å) Na–I bond lengths. In the second Na1+ site, Na1+ is bonded in a linear geometry to two equivalent O2- and four equivalent I1- atoms. Both Na–O bond lengths are 2.35 Å. All Na–I bond lengths are 3.41 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.