DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 » 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.« less

Publication Date:
Other Number(s):
mp-1194573
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
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}
}