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

Title: Materials Data on La4Mn(NiO4)3 by Materials Project

Abstract

La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–O bond lengths. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ni–O bond lengthsmore » are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-1223093
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; La4Mn(NiO4)3; La-Mn-Ni-O
OSTI Identifier:
1725080
DOI:
https://doi.org/10.17188/1725080

Citation Formats

The Materials Project. Materials Data on La4Mn(NiO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725080.
The Materials Project. Materials Data on La4Mn(NiO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1725080
The Materials Project. 2020. "Materials Data on La4Mn(NiO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1725080. https://www.osti.gov/servlets/purl/1725080. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1725080,
title = {Materials Data on La4Mn(NiO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–O bond lengths. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ni–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms.},
doi = {10.17188/1725080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}