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Title: Materials Data on MnFeNF6 by Materials Project

Abstract

MnFeNF6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. In the second Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tiltmore » angles range from 17–33°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 62–74°. There are a spread of N–F bond distances ranging from 2.91–3.04 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.83–3.22 Å. In the third N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 64–74°. There are a spread of N–F bond distances ranging from 2.89–3.12 Å. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.85–3.20 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the third F1- site, F1- is bonded in a linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms.« less

Publication Date:
Other Number(s):
mp-1201036
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; MnFeNF6; F-Fe-Mn-N
OSTI Identifier:
1699327
DOI:
https://doi.org/10.17188/1699327

Citation Formats

The Materials Project. Materials Data on MnFeNF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699327.
The Materials Project. Materials Data on MnFeNF6 by Materials Project. United States. doi:https://doi.org/10.17188/1699327
The Materials Project. 2020. "Materials Data on MnFeNF6 by Materials Project". United States. doi:https://doi.org/10.17188/1699327. https://www.osti.gov/servlets/purl/1699327. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1699327,
title = {Materials Data on MnFeNF6 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFeNF6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. In the second Mn7+ site, Mn7+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four FeF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 17–34°. There are a spread of Mn–F bond distances ranging from 1.91–1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 17–33°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NF8 hexagonal bipyramids, corners with four MnF6 octahedra, an edgeedge with one NF8 hexagonal bipyramid, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Fe–F bond distances ranging from 1.94–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 62–74°. There are a spread of N–F bond distances ranging from 2.91–3.04 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.83–3.22 Å. In the third N3- site, N3- is bonded to eight F1- atoms to form distorted NF8 hexagonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent FeF6 octahedra, edges with two equivalent MnF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 64–74°. There are a spread of N–F bond distances ranging from 2.89–3.12 Å. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to twelve F1- atoms. There are a spread of N–F bond distances ranging from 2.85–3.20 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the third F1- site, F1- is bonded in a linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn7+, one Fe2+, and one N3- atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn7+, one Fe2+, and two N3- atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Mn7+, one Fe2+, and two N3- atoms.},
doi = {10.17188/1699327},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}