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Title: Materials Data on La3NdCr4O12 by Materials Project

Abstract

NdLa3Cr4O12 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 2.37–2.81 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 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are five shorter (2.02 Å) and one longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°.more » There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223135
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; La3NdCr4O12; Cr-La-Nd-O
OSTI Identifier:
1758084
DOI:
https://doi.org/10.17188/1758084

Citation Formats

The Materials Project. Materials Data on La3NdCr4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758084.
The Materials Project. Materials Data on La3NdCr4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1758084
The Materials Project. 2020. "Materials Data on La3NdCr4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1758084. https://www.osti.gov/servlets/purl/1758084. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758084,
title = {Materials Data on La3NdCr4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {NdLa3Cr4O12 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 2.37–2.81 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 2.40–2.82 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.86 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are five shorter (2.02 Å) and one longer (2.03 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Nd3+, two La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two equivalent Cr3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Cr3+ atoms.},
doi = {10.17188/1758084},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}