Materials Data on CaMn2O4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1282282· OSTI ID:1282282

CaMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with ten equivalent MnO5 square pyramids, edges with two equivalent CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.43 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five equivalent CaO6 octahedra, corners with two equivalent MnO5 square pyramids, an edgeedge with one CaO6 octahedra, and edges with three equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Mn2 trigonal pyramids.

• 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: 1282282
• Report Number(s): mp-1003311
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Mn-O
CaMn2O4
crystal structure