U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na6FeCl8 by Materials Project
Abstract
Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.
- Publication Date:
- Other Number(s):
- mp-1212446
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cl-Fe-Na; Na6FeCl8; crystal structure
- OSTI Identifier:
- 1722047
- DOI:
- https://doi.org/10.17188/1722047
Citation Formats
Materials Data on Na6FeCl8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1722047.
Materials Data on Na6FeCl8 by Materials Project. United States. doi:https://doi.org/10.17188/1722047
2020.
"Materials Data on Na6FeCl8 by Materials Project". United States. doi:https://doi.org/10.17188/1722047. https://www.osti.gov/servlets/purl/1722047. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1722047,
title = {Materials Data on Na6FeCl8 by Materials Project},
abstractNote = {Na6FeCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent FeCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.83 Å) and four longer (2.85 Å) Na–Cl bond lengths. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Fe square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Fe2+ atom to form ClNa4Fe square pyramids that share corners with nine equivalent ClNa4Fe square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Fe square pyramids.},
doi = {10.17188/1722047},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}