Materials Data on Zr6CCl14 by Materials Project
Zr6Cl14C crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–C bond length is 2.24 Å. There are four shorter (2.53 Å) and one longer (3.03 Å) Zr–Cl bond lengths. In the second Zr3+ site, Zr3+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrCCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–C bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.69 Å. C4- is bonded in an octahedral geometry to six Zr3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Zr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in an 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:
- 1203707
- Report Number(s):
- mp-29357
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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