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Title: Materials Data on Sr2Fe(PO4)3 by Materials Project

Abstract

Sr2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.92 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the second O site, O is bonded in a distortedmore » bent 120 degrees geometry to one Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom.« less

Publication Date:
Other Number(s):
mp-1203060
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; Sr2Fe(PO4)3; Fe-O-P-Sr
OSTI Identifier:
1757718
DOI:
https://doi.org/10.17188/1757718

Citation Formats

The Materials Project. Materials Data on Sr2Fe(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757718.
The Materials Project. Materials Data on Sr2Fe(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1757718
The Materials Project. 2020. "Materials Data on Sr2Fe(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1757718. https://www.osti.gov/servlets/purl/1757718. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757718,
title = {Materials Data on Sr2Fe(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2Fe(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.92 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three equivalent Sr and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Sr, one Fe, and one P atom.},
doi = {10.17188/1757718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}