Materials Data on Tl2ZnN12 by Materials Project
ZnTl2N12 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zn2+ is bonded in a 4-coordinate geometry to five N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.02–2.74 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.90–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine N+0.33- atoms. There are a spread of Tl–N bond distances ranging from 2.99–3.38 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. The N–N bond length is 1.20 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, 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 distorted linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.20 Å) N–N bond length. In the fourth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to one Zn2+, two equivalent Tl1+, and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one Zn2+, two equivalent Tl1+, 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 2-coordinate geometry to two Tl1+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Tl1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the ninth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Zn2+, one Tl1+, and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eleventh 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 1.16 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one N+0.33- atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1276168
- Report Number(s):
- mp-571259
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Rb2ZnN12 by Materials Project
Materials Data on Cs2ZnN12 by Materials Project