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Title: Materials Data on CaMn2O4 by Materials Project

Abstract

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.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1003311
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; CaMn2O4; Ca-Mn-O
OSTI Identifier:
1282282
DOI:
10.17188/1282282

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaMn2O4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282282.
Persson, Kristin, & Project, Materials. Materials Data on CaMn2O4 by Materials Project. United States. doi:10.17188/1282282.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaMn2O4 by Materials Project". United States. doi:10.17188/1282282. https://www.osti.gov/servlets/purl/1282282. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1282282,
title = {Materials Data on CaMn2O4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {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.},
doi = {10.17188/1282282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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