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Title: Materials Data on CaMnO2 by Materials Project

Abstract

CaMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.34 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 corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form OCa4Mn2 octahedra that share corners with six equivalent OCa4Mn2 octahedra and edges with twelve OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:
Other Number(s):
mp-1227032
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CaMnO2; Ca-Mn-O
OSTI Identifier:
1699330
DOI:
https://doi.org/10.17188/1699330

Citation Formats

The Materials Project. Materials Data on CaMnO2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1699330.
The Materials Project. Materials Data on CaMnO2 by Materials Project. United States. doi:https://doi.org/10.17188/1699330
The Materials Project. 2020. "Materials Data on CaMnO2 by Materials Project". United States. doi:https://doi.org/10.17188/1699330. https://www.osti.gov/servlets/purl/1699330. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1699330,
title = {Materials Data on CaMnO2 by Materials Project},
author = {The Materials Project},
abstractNote = {CaMnO2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra, edges with four equivalent CaO6 octahedra, and edges with eight equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–O bond lengths are 2.34 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 2.34 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 corner and edge-sharing OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form OCa4Mn2 octahedra that share corners with six equivalent OCa4Mn2 octahedra and edges with twelve OCa2Mn4 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1699330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}