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Title: Materials Data on CaMnO3 by Materials Project

Abstract

CaMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms.

Authors:
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1194051
Report Number(s):
mp-19201
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CaMnO3; Ca-Mn-O

Citation Formats

The Materials Project. Materials Data on CaMnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1194051.
The Materials Project. Materials Data on CaMnO3 by Materials Project. United States. https://doi.org/10.17188/1194051
The Materials Project. Tue . "Materials Data on CaMnO3 by Materials Project". United States. https://doi.org/10.17188/1194051. https://www.osti.gov/servlets/purl/1194051.
@article{osti_1194051,
title = {Materials Data on CaMnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.64 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Mn4+ atoms.},
doi = {10.17188/1194051},
url = {https://www.osti.gov/biblio/1194051}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}