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Title: Materials Data on Ba2Mn2ClF7 by Materials Project

Abstract

Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry tomore » three equivalent Ba2+ and two Mn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.« less

Publication Date:
Other Number(s):
mp-1214624
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; Ba2Mn2ClF7; Ba-Cl-F-Mn
OSTI Identifier:
1662652
DOI:
https://doi.org/10.17188/1662652

Citation Formats

The Materials Project. Materials Data on Ba2Mn2ClF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662652.
The Materials Project. Materials Data on Ba2Mn2ClF7 by Materials Project. United States. doi:https://doi.org/10.17188/1662652
The Materials Project. 2020. "Materials Data on Ba2Mn2ClF7 by Materials Project". United States. doi:https://doi.org/10.17188/1662652. https://www.osti.gov/servlets/purl/1662652. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1662652,
title = {Materials Data on Ba2Mn2ClF7 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2Mn2ClF7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent Cl1- and six F1- atoms. There are two shorter (3.46 Å) and one longer (3.48 Å) Ba–Cl bond lengths. There are a spread of Ba–F bond distances ranging from 2.69–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Ba–F bond distances ranging from 2.81–3.26 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.61 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to one Cl1- and five F1- atoms to form corner-sharing MnClF5 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. The Mn–Cl bond length is 2.60 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.14 Å. Cl1- is bonded in a 2-coordinate geometry to three equivalent Ba2+ and two Mn2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the second F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to three Ba2+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing FBa3Mn tetrahedra.},
doi = {10.17188/1662652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}