skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SrCaMnO4 by Materials Project

Abstract

SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Inmore » the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°.« less

Publication Date:
Other Number(s):
mp-1218332
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; SrCaMnO4; Ca-Mn-O-Sr
OSTI Identifier:
1680946
DOI:
https://doi.org/10.17188/1680946

Citation Formats

The Materials Project. Materials Data on SrCaMnO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680946.
The Materials Project. Materials Data on SrCaMnO4 by Materials Project. United States. doi:https://doi.org/10.17188/1680946
The Materials Project. 2020. "Materials Data on SrCaMnO4 by Materials Project". United States. doi:https://doi.org/10.17188/1680946. https://www.osti.gov/servlets/purl/1680946. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1680946,
title = {Materials Data on SrCaMnO4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaMnO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.71 Å. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.71 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Ca2+, and one Mn4+ atom to form distorted OSr4CaMn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Ca2+, and one Mn4+ atom to form distorted OSrCa4Mn octahedra that share corners with seventeen OSr2Ca2Mn2 octahedra, edges with eight OSr4CaMn octahedra, and faces with four equivalent OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Mn4+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr2Ca2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–56°.},
doi = {10.17188/1680946},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}