U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na6Fe2As(CO4)4 by Materials Project
Abstract
Na6Fe2As(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.46–2.56 Å. Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.14 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.
- Authors:
- Publication Date:
- Other Number(s):
- mp-772200
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Na6Fe2As(CO4)4; As-C-Fe-Na-O
- OSTI Identifier:
- 1301104
- DOI:
- https://doi.org/10.17188/1301104
Citation Formats
The Materials Project. Materials Data on Na6Fe2As(CO4)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1301104.
The Materials Project. Materials Data on Na6Fe2As(CO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1301104
The Materials Project. 2020.
"Materials Data on Na6Fe2As(CO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1301104. https://www.osti.gov/servlets/purl/1301104. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1301104,
title = {Materials Data on Na6Fe2As(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na6Fe2As(CO4)4 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–88°. There are a spread of Na–O bond distances ranging from 2.46–2.56 Å. Fe+2.50+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share edges with six equivalent NaO6 octahedra. All Fe–O bond lengths are 2.14 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. As5+ is bonded to four equivalent O2- atoms to form AsO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All As–O bond lengths are 1.73 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Fe+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one As5+ atom to form distorted edge-sharing ONa3As trigonal pyramids.},
doi = {10.17188/1301104},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}