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Title: Materials Data on Mn3(AgO2)4 by Materials Project

Abstract

Mn3(AgO2)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth Mn4+ site,more » Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.06 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.87 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.51 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.15 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.57 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.88 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. In the tenth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–O bond distances ranging from 2.31–2.62 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.42 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.65 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.70 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Ag–O bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-705778
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; Mn3(AgO2)4; Ag-Mn-O
OSTI Identifier:
1286061
DOI:
https://doi.org/10.17188/1286061

Citation Formats

The Materials Project. Materials Data on Mn3(AgO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286061.
The Materials Project. Materials Data on Mn3(AgO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1286061
The Materials Project. 2020. "Materials Data on Mn3(AgO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1286061. https://www.osti.gov/servlets/purl/1286061. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286061,
title = {Materials Data on Mn3(AgO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(AgO2)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.06 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.87 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.51 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.15 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.57 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.88 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. In the tenth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–O bond distances ranging from 2.31–2.62 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.42 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.65 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.70 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Ag–O bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms.},
doi = {10.17188/1286061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}