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Title: Materials Data on Ba5Mn3O12F by Materials Project

Abstract

Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. The Ba–F bond length is 2.62 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2-more » site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214575
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; Ba5Mn3O12F; Ba-F-Mn-O
OSTI Identifier:
1751710
DOI:
https://doi.org/10.17188/1751710

Citation Formats

The Materials Project. Materials Data on Ba5Mn3O12F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751710.
The Materials Project. Materials Data on Ba5Mn3O12F by Materials Project. United States. doi:https://doi.org/10.17188/1751710
The Materials Project. 2020. "Materials Data on Ba5Mn3O12F by Materials Project". United States. doi:https://doi.org/10.17188/1751710. https://www.osti.gov/servlets/purl/1751710. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751710,
title = {Materials Data on Ba5Mn3O12F by Materials Project},
author = {The Materials Project},
abstractNote = {Ba5Mn3O12F crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.15 Å. In the second Ba2+ site, Ba2+ is bonded to six O2- and one F1- atom to form distorted BaO6F pentagonal bipyramids that share corners with six equivalent BaO6F pentagonal bipyramids, corners with four equivalent MnO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.69–3.01 Å. The Ba–F bond length is 2.62 Å. Mn5+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four equivalent BaO6F pentagonal bipyramids and an edgeedge with one BaO6F pentagonal bipyramid. There is three shorter (1.72 Å) and one longer (1.73 Å) Mn–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Mn5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1751710},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}