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Title: Materials Data on Ca2MnO4 by Materials Project

Abstract

Ca2MnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCa4Mn2 octahedra, edges with eight equivalent OCa5Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

Authors:
Publication Date:
Other Number(s):
mp-1205312
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2MnO4; Ca-Mn-O
OSTI Identifier:
1734236
DOI:
https://doi.org/10.17188/1734236

Citation Formats

The Materials Project. Materials Data on Ca2MnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1734236.
The Materials Project. Materials Data on Ca2MnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1734236
The Materials Project. 2020. "Materials Data on Ca2MnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1734236. https://www.osti.gov/servlets/purl/1734236. Pub date:Sun Apr 26 00:00:00 EDT 2020
@article{osti_1734236,
title = {Materials Data on Ca2MnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCa4Mn2 octahedra, edges with eight equivalent OCa5Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.},
doi = {10.17188/1734236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}