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Title: Materials Data on SnPO4F by Materials Project

Abstract

SnPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sn4+ is bonded to four O2- and two equivalent F1- atoms to form SnO4F2 octahedra that share corners with two equivalent SnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. Both Sn–F bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-1007694
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; SnPO4F; F-O-P-Sn
OSTI Identifier:
1324722
DOI:
https://doi.org/10.17188/1324722

Citation Formats

The Materials Project. Materials Data on SnPO4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1324722.
The Materials Project. Materials Data on SnPO4F by Materials Project. United States. doi:https://doi.org/10.17188/1324722
The Materials Project. 2020. "Materials Data on SnPO4F by Materials Project". United States. doi:https://doi.org/10.17188/1324722. https://www.osti.gov/servlets/purl/1324722. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1324722,
title = {Materials Data on SnPO4F by Materials Project},
author = {The Materials Project},
abstractNote = {SnPO4F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sn4+ is bonded to four O2- and two equivalent F1- atoms to form SnO4F2 octahedra that share corners with two equivalent SnO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. Both Sn–F bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. F1- is bonded in a bent 150 degrees geometry to two equivalent Sn4+ atoms.},
doi = {10.17188/1324722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}