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

Abstract

CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 Å) Ca–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 (2.09 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 1-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom. Inmore » the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-743601
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; CaFeSn(PO4)3; Ca-Fe-O-P-Sn
OSTI Identifier:
1288021
DOI:
https://doi.org/10.17188/1288021

Citation Formats

The Materials Project. Materials Data on CaFeSn(PO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288021.
The Materials Project. Materials Data on CaFeSn(PO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1288021
The Materials Project. 2020. "Materials Data on CaFeSn(PO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1288021. https://www.osti.gov/servlets/purl/1288021. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288021,
title = {Materials Data on CaFeSn(PO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaFeSn(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.48 Å) Ca–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 (2.09 Å) Fe–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Sn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 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 1-coordinate geometry to one Ca2+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom.},
doi = {10.17188/1288021},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}