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Title: Materials Data on K2Fe2B2O7 by Materials Project

Abstract

K2Fe2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.90 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Fe–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. Theremore » are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1195799
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; K2Fe2B2O7; B-Fe-K-O
OSTI Identifier:
1679769
DOI:
https://doi.org/10.17188/1679769

Citation Formats

The Materials Project. Materials Data on K2Fe2B2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679769.
The Materials Project. Materials Data on K2Fe2B2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1679769
The Materials Project. 2020. "Materials Data on K2Fe2B2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1679769. https://www.osti.gov/servlets/purl/1679769. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1679769,
title = {Materials Data on K2Fe2B2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Fe2B2O7 crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.30 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.29 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.85 Å) and three longer (1.91 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.90 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There is one shorter (1.86 Å) and three longer (1.91 Å) Fe–O bond length. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Fe3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe3+, and one B3+ atom.},
doi = {10.17188/1679769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}