Materials Data on Zr6NCl15 by Materials Project
Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ 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:
- 1263304
- Report Number(s):
- mp-531184
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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