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Title: Materials Data on CaLaMnNbO6 by Materials Project

Abstract

CaLaNbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site,more » O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra.« less

Publication Date:
Other Number(s):
mp-1227173
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; CaLaMnNbO6; Ca-La-Mn-Nb-O
OSTI Identifier:
1662982
DOI:
https://doi.org/10.17188/1662982

Citation Formats

The Materials Project. Materials Data on CaLaMnNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662982.
The Materials Project. Materials Data on CaLaMnNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1662982
The Materials Project. 2020. "Materials Data on CaLaMnNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1662982. https://www.osti.gov/servlets/purl/1662982. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1662982,
title = {Materials Data on CaLaMnNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLaNbMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.88 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.90 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Mn–O bond distances ranging from 2.17–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Nb5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Nb5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Nb5+, and one Mn2+ atom to form distorted corner-sharing OCaLaMnNb tetrahedra.},
doi = {10.17188/1662982},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}