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Title: Materials Data on Cs4Mn3O6 by Materials Project

Abstract

Cs4Mn3O6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.55 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.26 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.52 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.04 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to fivemore » O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.43 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.49 Å. There are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Mn–O bond lengths. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to three Cs1+ and two Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1226457
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; Cs4Mn3O6; Cs-Mn-O
OSTI Identifier:
1758739
DOI:
https://doi.org/10.17188/1758739

Citation Formats

The Materials Project. Materials Data on Cs4Mn3O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758739.
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The Materials Project. Materials Data on Cs4Mn3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1758739
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The Materials Project. 2020. "Materials Data on Cs4Mn3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1758739. https://www.osti.gov/servlets/purl/1758739. Pub date:Thu Sep 03 00:00:00 EDT 2020
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@article{osti_1758739,
title = {Materials Data on Cs4Mn3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Mn3O6 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.54 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.55 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.26 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.52 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.04 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.43 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.49 Å. There are twelve inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the fifth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the sixth Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Mn–O bond lengths. In the seventh Mn+2.67+ site, Mn+2.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Mn–O bond lengths. In the eighth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the ninth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the tenth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Mn–O bond length. In the eleventh Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. In the twelfth Mn+2.67+ site, Mn+2.67+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to three Cs1+ and two Mn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to two Cs1+ and two Mn+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Cs1+ and two Mn+2.67+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two Mn+2.67+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Mn+2.67+ atoms.},
doi = {10.17188/1758739},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}
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DOI: https://doi.org/10.17188/1758739
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