Materials Data on RbBaN3 by Materials Project
RbBaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.19 Å. In the second Rb1+ site, Rb1+ is bonded to six N1- atoms to form distorted RbN6 octahedra that share corners with four BaN6 octahedra, edges with three equivalent RbN6 octahedra, and edges with four BaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Rb–N bond distances ranging from 3.04–3.20 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to six N1- atoms to form BaN6 octahedra that share corners with four RbN6 octahedra, edges with three equivalent BaN6 octahedra, and edges with four RbN6 octahedra. The corner-sharing octahedra tilt angles range from 7–45°. There are a spread of Ba–N bond distances ranging from 2.68–2.79 Å. There are three inequivalent N1- sites. In the first N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two Rb1+ and two Ba2+ atoms. In the third N1- site, N1- is bonded to two Rb1+ and two Ba2+ atoms to form a mixture of distorted edge and corner-sharing NRb2Ba2 trigonal pyramids.