Materials Data on CaMnO2 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282292· OSTI ID:1282292

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: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1282292
• Report Number(s): mp-1003322
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mn-O
CaMnO2
crystal structure