Materials Data on Zr6BCl14 by Materials Project
Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ 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:
- 1203708
- Report Number(s):
- mp-29358
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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