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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbBa2N15 by Materials Project

RbBa2N15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to six N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.08–3.17 Å. Ba2+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Ba–N bond distances ranging from 2.88–3.31 Å. There are ten inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ba2+, and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. The N–N bond length is 1.19 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.19 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded to one Rb1+, two equivalent Ba2+, and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NRbBa2N tetrahedra. The N–N bond length is 1.18 Å. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ba2+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded to one Rb1+, two equivalent Ba2+, and one N+0.33- atom to form a mixture of distorted corner and edge-sharing NRbBa2N tetrahedra. The N–N bond length is 1.19 Å. In the eighth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗