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Title: Materials Data on K5NaFe2(CO2)12 by Materials Project

Abstract

K5NaFe2(CO2)12 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Na1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent O2- sites. In themore » first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one C3+ atom.« less

Publication Date:
Other Number(s):
mp-704100
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; K5NaFe2(CO2)12; C-Fe-K-Na-O
OSTI Identifier:
1285664
DOI:
https://doi.org/10.17188/1285664

Citation Formats

The Materials Project. Materials Data on K5NaFe2(CO2)12 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1285664.
The Materials Project. Materials Data on K5NaFe2(CO2)12 by Materials Project. United States. doi:https://doi.org/10.17188/1285664
The Materials Project. 2019. "Materials Data on K5NaFe2(CO2)12 by Materials Project". United States. doi:https://doi.org/10.17188/1285664. https://www.osti.gov/servlets/purl/1285664. Pub date:Sat Nov 16 00:00:00 EST 2019
@article{osti_1285664,
title = {Materials Data on K5NaFe2(CO2)12 by Materials Project},
author = {The Materials Project},
abstractNote = {K5NaFe2(CO2)12 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.12 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.75 Å) and three longer (3.06 Å) K–O bond lengths. Na1+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.46 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Fe3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Na1+, and one C3+ atom.},
doi = {10.17188/1285664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {11}
}