Materials Data on CaMn2O4 by Materials Project
Abstract
CaMn2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are two shorter (2.23 Å) and two longer (2.24 Å) Ca–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixturemore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-12108
- 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; CaMn2O4; Ca-Mn-O
- OSTI Identifier:
- 1318437
- DOI:
- https://doi.org/10.17188/1318437
Citation Formats
The Materials Project. Materials Data on CaMn2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1318437.
The Materials Project. Materials Data on CaMn2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1318437
The Materials Project. 2020.
"Materials Data on CaMn2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1318437. https://www.osti.gov/servlets/purl/1318437. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1318437,
title = {Materials Data on CaMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMn2O4 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are two shorter (2.23 Å) and two longer (2.24 Å) Ca–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCaMn3 trigonal pyramids.},
doi = {10.17188/1318437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}