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Title: Materials Data on KFeSn3O8 by Materials Project

Abstract

KFeSn3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distancesmore » ranging from 2.06–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.00–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Fe3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223574
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; KFeSn3O8; Fe-K-O-Sn
OSTI Identifier:
1689080
DOI:
https://doi.org/10.17188/1689080

Citation Formats

The Materials Project. Materials Data on KFeSn3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689080.
The Materials Project. Materials Data on KFeSn3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1689080
The Materials Project. 2020. "Materials Data on KFeSn3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1689080. https://www.osti.gov/servlets/purl/1689080. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1689080,
title = {Materials Data on KFeSn3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {KFeSn3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.18 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four SnO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent SnO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.00–2.15 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Fe3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe3+ and two equivalent Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Sn4+ atom.},
doi = {10.17188/1689080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}