Materials Data on ZnN3Cl5 by Materials Project
ZnNCl4N2Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four N2Cl clusters and two ZnNCl4 sheets oriented in the (0, 0, 1) direction. In each N2Cl cluster, N1+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.50 Å. Cl1- is bonded in a bent 150 degrees geometry to two equivalent N1+ atoms. In each ZnNCl4 sheet, Zn2+ is bonded in a 3-coordinate geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.21–3.08 Å. N1+ is bonded in a trigonal planar geometry to three Cl1- atoms. There is one shorter (1.60 Å) and two longer (2.33 Å) N–Cl bond length. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Zn2+ and one N1+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1697901
- Report Number(s):
- mp-1199426
- Country of Publication:
- United States
- Language:
- English
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