U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2MnGaO5 by Materials Project
Abstract
Ca2MnGaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms.
- Publication Date:
- Other Number(s):
- mp-630403
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Ga-Mn-O; Ca2MnGaO5; crystal structure
- OSTI Identifier:
- 1278988
- DOI:
- https://doi.org/10.17188/1278988
Citation Formats
Materials Data on Ca2MnGaO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1278988.
Materials Data on Ca2MnGaO5 by Materials Project. United States. doi:https://doi.org/10.17188/1278988
2020.
"Materials Data on Ca2MnGaO5 by Materials Project". United States. doi:https://doi.org/10.17188/1278988. https://www.osti.gov/servlets/purl/1278988. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1278988,
title = {Materials Data on Ca2MnGaO5 by Materials Project},
abstractNote = {Ca2MnGaO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.98 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Mn3+, and one Ga3+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ga3+ atoms to form distorted corner-sharing OCa2Ga2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn3+ atoms.},
doi = {10.17188/1278988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}