Materials Data on CaMn4O8 by Materials Project
CaMn4O8 is beta indium sulfide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.25 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1284154
- Report Number(s):
- mp-1003483
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CaMn4O8 by Materials Project
Materials Data on CaMn4O8 by Materials Project