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Title: Materials Data on KMgFe(PO4)2 by Materials Project

Abstract

KMgFe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.93 Å) Mg–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.92 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three equivalent MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three equivalent FeO4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1223661
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; KMgFe(PO4)2; Fe-K-Mg-O-P
OSTI Identifier:
1656224
DOI:
https://doi.org/10.17188/1656224

Citation Formats

The Materials Project. Materials Data on KMgFe(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656224.
The Materials Project. Materials Data on KMgFe(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656224
The Materials Project. 2020. "Materials Data on KMgFe(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656224. https://www.osti.gov/servlets/purl/1656224. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1656224,
title = {Materials Data on KMgFe(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KMgFe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.93 Å) Mg–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.92 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three equivalent MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three equivalent FeO4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 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 one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom.},
doi = {10.17188/1656224},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}