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Title: Materials Data on Fe2PHO3F2 by Materials Project

Abstract

Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometrymore » to three equivalent Fe2+ atoms.« less

Publication Date:
Other Number(s):
mp-1202411
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; Fe2PHO3F2; F-Fe-H-O-P
OSTI Identifier:
1747281
DOI:
https://doi.org/10.17188/1747281

Citation Formats

The Materials Project. Materials Data on Fe2PHO3F2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747281.
The Materials Project. Materials Data on Fe2PHO3F2 by Materials Project. United States. doi:https://doi.org/10.17188/1747281
The Materials Project. 2020. "Materials Data on Fe2PHO3F2 by Materials Project". United States. doi:https://doi.org/10.17188/1747281. https://www.osti.gov/servlets/purl/1747281. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1747281,
title = {Materials Data on Fe2PHO3F2 by Materials Project},
author = {The Materials Project},
abstractNote = {Fe2(HPO3)F2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to three O2- and three equivalent F1- atoms to form FeO3F3 octahedra that share corners with five equivalent FeO3F3 octahedra, corners with three equivalent PHO3 tetrahedra, and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Fe–O bond distances ranging from 2.13–2.19 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.19 Å. P5+ is bonded to one H1- and three O2- atoms to form distorted PHO3 tetrahedra that share corners with six equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. The P–H bond length is 1.40 Å. There is two shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one P5+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Fe2+ atoms.},
doi = {10.17188/1747281},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}