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Title: Materials Data on ZrFeP3PbO12 by Materials Project

Abstract

PbFeZrP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.13 Å) Fe–O bond lengths. Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (3.03 Å) Pb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pb2+, and onemore » P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-743600
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; ZrFeP3PbO12; Fe-O-P-Pb-Zr
OSTI Identifier:
1288020
DOI:
https://doi.org/10.17188/1288020

Citation Formats

The Materials Project. Materials Data on ZrFeP3PbO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288020.
The Materials Project. Materials Data on ZrFeP3PbO12 by Materials Project. United States. doi:https://doi.org/10.17188/1288020
The Materials Project. 2020. "Materials Data on ZrFeP3PbO12 by Materials Project". United States. doi:https://doi.org/10.17188/1288020. https://www.osti.gov/servlets/purl/1288020. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288020,
title = {Materials Data on ZrFeP3PbO12 by Materials Project},
author = {The Materials Project},
abstractNote = {PbFeZrP3O12 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.13 Å) Fe–O bond lengths. Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.39 Å) and three longer (3.03 Å) Pb–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.},
doi = {10.17188/1288020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}