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Title: Materials Data on KFe(SeO3)2 by Materials Project

Abstract

KFe(SeO3)2 crystallizes in the orthorhombic Pmn2_1 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 2.76–2.91 Å. In the second 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 2.77–2.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded inmore » a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom.« less

Publication Date:
Other Number(s):
mp-654225
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; KFe(SeO3)2; Fe-K-O-Se
OSTI Identifier:
1281275
DOI:
https://doi.org/10.17188/1281275

Citation Formats

The Materials Project. Materials Data on KFe(SeO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281275.
The Materials Project. Materials Data on KFe(SeO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281275
The Materials Project. 2020. "Materials Data on KFe(SeO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281275. https://www.osti.gov/servlets/purl/1281275. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281275,
title = {Materials Data on KFe(SeO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KFe(SeO3)2 crystallizes in the orthorhombic Pmn2_1 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 2.76–2.91 Å. In the second 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 2.77–2.90 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded to two K1+, one Fe3+, and one Se4+ atom to form a mixture of distorted edge and corner-sharing OK2FeSe tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one Se4+ atom.},
doi = {10.17188/1281275},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}