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Title: Materials Data on MnAgH8(OF)4 by Materials Project

Abstract

MnAgH8(OF)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn3+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (1.99 Å) and two longer (2.08 Å) Mn–F bond lengths. Ag1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. Both Ag–F bond lengths are 2.84 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more » The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Ag1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn3+, one Ag1+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-744084
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; MnAgH8(OF)4; Ag-F-H-Mn-O
OSTI Identifier:
1288183
DOI:
https://doi.org/10.17188/1288183

Citation Formats

The Materials Project. Materials Data on MnAgH8(OF)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288183.
The Materials Project. Materials Data on MnAgH8(OF)4 by Materials Project. United States. doi:https://doi.org/10.17188/1288183
The Materials Project. 2020. "Materials Data on MnAgH8(OF)4 by Materials Project". United States. doi:https://doi.org/10.17188/1288183. https://www.osti.gov/servlets/purl/1288183. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1288183,
title = {Materials Data on MnAgH8(OF)4 by Materials Project},
author = {The Materials Project},
abstractNote = {MnAgH8(OF)4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Mn3+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (1.99 Å) and two longer (2.08 Å) Mn–F bond lengths. Ag1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent F1- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. Both Ag–F bond lengths are 2.84 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.03 Å. The H–F bond length is 1.47 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.62 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Ag1+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn3+, one Ag1+, and one H1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ atom.},
doi = {10.17188/1288183},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}