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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2ZnN12 by Materials Project

Rb2ZnN12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 2.97–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Rb–N bond distances ranging from 3.02–3.47 Å. Zn2+ is bonded in a distorted tetrahedral geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.82 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the third N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Rb1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.21 Å) N–N bond length. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Rb1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the tenth N+0.33- site, N+0.33- is bonded in a distorted linear geometry to two N+0.33- atoms. In the eleventh N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Rb1+ and one N+0.33- atom. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two Rb1+, one Zn2+, and one N+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZnN4 by Materials Project

Rb2ZnN4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven N1- atoms. There are a spread of Rb–N bond distances ranging from 2.93–3.28 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.49 Å. Zn2+ is bonded in a tetrahedral geometry to four N1- atoms. There are a spread of Zn–N bond distances ranging from 1.91–1.95 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Zn2+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗