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DOE OSTI · 1719942

Materials Data on RbI4N3 by Materials Project

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Abstract

RbN3I4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six I1- atoms to form corner-sharing RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.84 Å) Rb–I bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a rectangular see-saw-like geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. In the second N1+ site, N1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent N1+ atoms. In the second I1- site, I1- is bonded to one Rb1+ and four equivalent N1+ atoms to form a mixture of corner and edge-sharing IRbN4 square pyramids.

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36 MATERIALS SCIENCEcrystal structureI-N-RbRbI4N3

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2020-05-02. Materials Data on RbI4N3 by Materials Project. https://doi.org/10.17188/1719942

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