U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KFeH24(C7N4)2 by Materials Project
Abstract
KFe(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one KFe(CN)6 framework. In the KFe(CN)6 framework, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are two shorter (3.28 Å) and four longer (3.53 Å) K–N bond lengths. Fe3+ is bonded in an octahedral geometry to six C+0.29- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Fe–C bond length. There are three inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. In the second N3- site, N3- is bonded in a single-bond geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194573
- 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; KFeH24(C7N4)2; C-Fe-H-K-N
- OSTI Identifier:
- 1655911
- DOI:
- https://doi.org/10.17188/1655911
Citation Formats
The Materials Project. Materials Data on KFeH24(C7N4)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1655911.
The Materials Project. Materials Data on KFeH24(C7N4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1655911
The Materials Project. 2019.
"Materials Data on KFeH24(C7N4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1655911. https://www.osti.gov/servlets/purl/1655911. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1655911,
title = {Materials Data on KFeH24(C7N4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KFe(CN)6(N(CH3)4)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional and consists of four tetramethylammonium molecules and one KFe(CN)6 framework. In the KFe(CN)6 framework, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are two shorter (3.28 Å) and four longer (3.53 Å) K–N bond lengths. Fe3+ is bonded in an octahedral geometry to six C+0.29- atoms. There is four shorter (1.93 Å) and two longer (1.94 Å) Fe–C bond length. There are three inequivalent C+0.29- sites. In the first C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+0.29- site, C+0.29- is bonded in a linear geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. In the second N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. In the third N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. The N–K bond length is 3.53 Å. In the fourth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. The N–C bond length is 1.18 Å. In the fifth N3- site, N3- is bonded in a single-bond geometry to one K1+ and one C+0.29- atom. The N–C bond length is 1.18 Å.},
doi = {10.17188/1655911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}