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

Title: Materials Data on KFe3(SO7)2 by Materials Project

Abstract

KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shortermore » (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Fe atoms.« less

Publication Date:
Other Number(s):
mp-1180949
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; KFe3(SO7)2; Fe-K-O-S
OSTI Identifier:
1744976
DOI:
https://doi.org/10.17188/1744976

Citation Formats

The Materials Project. Materials Data on KFe3(SO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744976.
The Materials Project. Materials Data on KFe3(SO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744976
The Materials Project. 2020. "Materials Data on KFe3(SO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744976. https://www.osti.gov/servlets/purl/1744976. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744976,
title = {Materials Data on KFe3(SO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KFe3(SO7)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share corners with six SO4 tetrahedra and faces with six equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with two SO4 tetrahedra, and faces with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.45 Å) and three longer (1.51 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent KO12 cuboctahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.45 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Fe, and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Fe atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Fe atoms.},
doi = {10.17188/1744976},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}