U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrCaMnGaO5 by Materials Project
Abstract
SrCaMnGaO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, 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 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn3+ site, 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 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are amore »
- Publication Date:
- Other Number(s):
- mp-1218355
- 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-Sr; SrCaMnGaO5; crystal structure
- OSTI Identifier:
- 1674612
- DOI:
- https://doi.org/10.17188/1674612
Citation Formats
Materials Data on SrCaMnGaO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1674612.
Materials Data on SrCaMnGaO5 by Materials Project. United States. doi:https://doi.org/10.17188/1674612
2020.
"Materials Data on SrCaMnGaO5 by Materials Project". United States. doi:https://doi.org/10.17188/1674612. https://www.osti.gov/servlets/purl/1674612. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1674612,
title = {Materials Data on SrCaMnGaO5 by Materials Project},
abstractNote = {SrCaMnGaO5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, 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 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.32 Å. In the second Mn3+ site, 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 9°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two MnO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Ga–O bond distances ranging from 1.84–1.93 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two Mn3+ atoms. In the third O2- site, O2- is bonded to one Sr2+, one Ca2+, and two equivalent Ga3+ atoms to form distorted corner-sharing OSrCaGa2 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, one Mn3+, and one Ga3+ atom.},
doi = {10.17188/1674612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}