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Title: Materials Data on La3NdMn4O12 by Materials Project

Abstract

NdLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There aremore » a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223156
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; La3NdMn4O12; La-Mn-Nd-O
OSTI Identifier:
1715251
DOI:
https://doi.org/10.17188/1715251

Citation Formats

The Materials Project. Materials Data on La3NdMn4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1715251.
The Materials Project. Materials Data on La3NdMn4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1715251
The Materials Project. 2020. "Materials Data on La3NdMn4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1715251. https://www.osti.gov/servlets/purl/1715251. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1715251,
title = {Materials Data on La3NdMn4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {NdLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.75 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.77 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Mn–O bond distances ranging from 1.97–2.16 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Mn–O bond distances ranging from 1.96–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the second O2- site, O2- is bonded to one Nd3+, one La3+, and two equivalent Mn3+ atoms to form distorted corner-sharing OLaNdMn2 tetrahedra. In the third O2- site, O2- is bonded to two La3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OLa2Mn2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Mn3+ atoms.},
doi = {10.17188/1715251},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}