U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnFe2Pb2(OF4)3 by Materials Project
Abstract
MnFe2Pb2(OF4)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Mn–F bond distances ranging from 1.89–2.01 Å. Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one MnF6 octahedra and corners with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. Pb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.61–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221960
- 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; MnFe2Pb2(OF4)3; F-Fe-Mn-O-Pb
- OSTI Identifier:
- 1752109
- DOI:
- https://doi.org/10.17188/1752109
Citation Formats
The Materials Project. Materials Data on MnFe2Pb2(OF4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752109.
The Materials Project. Materials Data on MnFe2Pb2(OF4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1752109
The Materials Project. 2020.
"Materials Data on MnFe2Pb2(OF4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1752109. https://www.osti.gov/servlets/purl/1752109. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1752109,
title = {Materials Data on MnFe2Pb2(OF4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFe2Pb2(OF4)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 2–29°. There are a spread of Mn–F bond distances ranging from 1.89–2.01 Å. Fe+2.50+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one MnF6 octahedra and corners with three equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 1–29°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. Pb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are one shorter (2.72 Å) and two longer (2.74 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.61–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pb3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+ and one Fe+2.50+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn7+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Mn7+ and two equivalent Pb3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.50+ and two equivalent Pb3+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.50+ and two equivalent Pb3+ atoms.},
doi = {10.17188/1752109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}