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Title: Materials Data on CaLaMn2O6 by Materials Project

Abstract

CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6more » octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two La3+ and two Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198744
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; CaLaMn2O6; Ca-La-Mn-O
OSTI Identifier:
1710102
DOI:
https://doi.org/10.17188/1710102

Citation Formats

The Materials Project. Materials Data on CaLaMn2O6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710102.
The Materials Project. Materials Data on CaLaMn2O6 by Materials Project. United States. doi:https://doi.org/10.17188/1710102
The Materials Project. 2020. "Materials Data on CaLaMn2O6 by Materials Project". United States. doi:https://doi.org/10.17188/1710102. https://www.osti.gov/servlets/purl/1710102. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1710102,
title = {Materials Data on CaLaMn2O6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.77 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.79 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.84 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Mn–O bond distances ranging from 1.94–2.05 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two equivalent Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two La3+ and two Mn+3.50+ atoms.},
doi = {10.17188/1710102},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}