Materials Data on K2ZnN12 by Materials Project
K2ZnN12 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of K–N bond distances ranging from 2.80–3.16 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of K–N bond distances ranging from 2.81–3.43 Å. Zn2+ is bonded in a tetrahedral geometry to four N+0.33- atoms. There are a spread of Zn–N bond distances ranging from 2.01–2.03 Å. There are twelve inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the second 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 (1.20 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two K1+ 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 1-coordinate geometry to three K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. In the fifth 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 sixth N+0.33- site, N+0.33- is bonded in a bent 150 degrees geometry to one K1+ and one N+0.33- atom. In the seventh N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two K1+, one Zn2+, and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two K1+ and one N+0.33- atom. In the ninth N+0.33- site, N+0.33- is bonded in a distorted tetrahedral geometry to two K1+, one Zn2+, and one N+0.33- atom. The N–N bond length is 1.21 Å. 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 3-coordinate geometry to two K1+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.
- 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:
- 1276551
- Report Number(s):
- mp-574148
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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