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DOE OSTI · 1199098

Materials Data on Na4I2O by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCEcrystal structureI-Na-ONa4I2O

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2020-07-16. Materials Data on Na4I2O by Materials Project. https://doi.org/10.17188/1199098

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