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Title: Materials Data on KFePO4 by Materials Project

Abstract

KFePO4 crystallizes in the monoclinic P2_1/c 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 2.69–3.27 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 2.71–3.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.55 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atomsmore » to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-565967
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; KFePO4; Fe-K-O-P
OSTI Identifier:
1272785
DOI:
10.17188/1272785

Citation Formats

The Materials Project. Materials Data on KFePO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1272785.
The Materials Project. Materials Data on KFePO4 by Materials Project. United States. doi:10.17188/1272785.
The Materials Project. 2017. "Materials Data on KFePO4 by Materials Project". United States. doi:10.17188/1272785. https://www.osti.gov/servlets/purl/1272785. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1272785,
title = {Materials Data on KFePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KFePO4 crystallizes in the monoclinic P2_1/c 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 2.69–3.27 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 2.71–3.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.55 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 trigonal pyramids. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1272785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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