U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgMn4O8 by Materials Project
Abstract
MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. There are eight inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1080218
- 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; MgMn4O8; Mg-Mn-O
- OSTI Identifier:
- 1751557
- DOI:
- https://doi.org/10.17188/1751557
Citation Formats
The Materials Project. Materials Data on MgMn4O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751557.
The Materials Project. Materials Data on MgMn4O8 by Materials Project. United States. doi:https://doi.org/10.17188/1751557
The Materials Project. 2020.
"Materials Data on MgMn4O8 by Materials Project". United States. doi:https://doi.org/10.17188/1751557. https://www.osti.gov/servlets/purl/1751557. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751557,
title = {Materials Data on MgMn4O8 by Materials Project},
author = {The Materials Project},
abstractNote = {MgMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.98–2.04 Å. There are eight inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.17 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.18 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms.},
doi = {10.17188/1751557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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