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Title: Materials Data on SrCaMn2O6 by Materials Project

Abstract

SrCaMn2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.

Publication Date:
Other Number(s):
mp-1218366
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; SrCaMn2O6; Ca-Mn-O-Sr
OSTI Identifier:
1753667
DOI:
https://doi.org/10.17188/1753667

Citation Formats

The Materials Project. Materials Data on SrCaMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753667.
The Materials Project. Materials Data on SrCaMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1753667
The Materials Project. 2020. "Materials Data on SrCaMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1753667. https://www.osti.gov/servlets/purl/1753667. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1753667,
title = {Materials Data on SrCaMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaMn2O6 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra and faces with eight equivalent MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–2.94 Å. Ca2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.69 Å) Ca–O bond lengths. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ca2+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms.},
doi = {10.17188/1753667},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}