Materials Data on CaMnO2 by Materials Project
CaMnO2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–O bond distances ranging from 2.35–2.41 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, edges with six equivalent CaO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mn–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and four equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa2Mn4 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
- 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:
- 1282292
- Report Number(s):
- mp-1003322
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CaMnO2 by Materials Project
Materials Data on CaMnO2 by Materials Project