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Title: Materials Data on Na2ZnFe(PO4)2 by Materials Project

Abstract

Na2FeZn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry tomore » three equivalent Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221277
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2ZnFe(PO4)2; Fe-Na-O-P-Zn
OSTI Identifier:
1741911
DOI:
https://doi.org/10.17188/1741911

Citation Formats

The Materials Project. Materials Data on Na2ZnFe(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741911.
The Materials Project. Materials Data on Na2ZnFe(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741911
The Materials Project. 2020. "Materials Data on Na2ZnFe(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741911. https://www.osti.gov/servlets/purl/1741911. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741911,
title = {Materials Data on Na2ZnFe(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2FeZn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–3.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.39 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent FeO6 octahedra and corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Fe2+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1741911},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}