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Title: Materials Data on LaSm3Cr4O12 by Materials Project

Abstract

Sm3LaCr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 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 28–33°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. 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 28–32°. There aremore » a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1222968
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; LaSm3Cr4O12; Cr-La-O-Sm
OSTI Identifier:
1731790
DOI:
https://doi.org/10.17188/1731790

Citation Formats

The Materials Project. Materials Data on LaSm3Cr4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731790.
The Materials Project. Materials Data on LaSm3Cr4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1731790
The Materials Project. 2020. "Materials Data on LaSm3Cr4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1731790. https://www.osti.gov/servlets/purl/1731790. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1731790,
title = {Materials Data on LaSm3Cr4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3LaCr4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.78 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.74 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 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 28–33°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. 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 28–32°. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Sm3+, one La3+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the sixth O2- site, O2- is bonded to one Sm3+, one La3+, and two equivalent Cr3+ atoms to form distorted corner-sharing OLaSmCr2 tetrahedra. In the seventh O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra. In the eighth O2- site, O2- is bonded to two Sm3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OSm2Cr2 tetrahedra.},
doi = {10.17188/1731790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}