Materials Data on Ca2MnO4 by Materials Project
Abstract
Ca2MnO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.90 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19050
- 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; Ca2MnO4; Ca-Mn-O
- OSTI Identifier:
- 1193833
- DOI:
- https://doi.org/10.17188/1193833
Citation Formats
The Materials Project. Materials Data on Ca2MnO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193833.
The Materials Project. Materials Data on Ca2MnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1193833
The Materials Project. 2020.
"Materials Data on Ca2MnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1193833. https://www.osti.gov/servlets/purl/1193833. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1193833,
title = {Materials Data on Ca2MnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MnO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.63 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There is four shorter (1.90 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form a mixture of distorted edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms.},
doi = {10.17188/1193833},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}