Materials Data on RbBa2N15 by Materials Project

Abstract

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.