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Title: Materials Data on KFePO4 by Materials Project

Abstract

KFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.74 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 pentagonal pyramids and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.

Publication Date:
Other Number(s):
mp-746071
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:
1288435
DOI:
https://doi.org/10.17188/1288435

Citation Formats

The Materials Project. Materials Data on KFePO4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1288435.
The Materials Project. Materials Data on KFePO4 by Materials Project. United States. doi:https://doi.org/10.17188/1288435
The Materials Project. 2017. "Materials Data on KFePO4 by Materials Project". United States. doi:https://doi.org/10.17188/1288435. https://www.osti.gov/servlets/purl/1288435. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1288435,
title = {Materials Data on KFePO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.74 Å. Fe2+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with four equivalent FeO6 pentagonal pyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.59 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 pentagonal pyramids and an edgeedge with one FeO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe2+, and one P5+ atom.},
doi = {10.17188/1288435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}