U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnCd4O5 by Materials Project
Abstract
MnCd4O5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.27 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.37 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atomsmore »
- Publication Date:
- Other Number(s):
- mp-1221762
- 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; Cd-Mn-O; MnCd4O5; crystal structure
- OSTI Identifier:
- 1717141
- DOI:
- https://doi.org/10.17188/1717141
Citation Formats
Materials Data on MnCd4O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1717141.
Materials Data on MnCd4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1717141
2020.
"Materials Data on MnCd4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1717141. https://www.osti.gov/servlets/purl/1717141. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1717141,
title = {Materials Data on MnCd4O5 by Materials Project},
abstractNote = {MnCd4O5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.27 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.37 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.},
doi = {10.17188/1717141},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}