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Title: Materials Data on La3Cd(FeO3)4 by Materials Project

Abstract

La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There aremore » a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-1223213
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; La3Cd(FeO3)4; Cd-Fe-La-O
OSTI Identifier:
1747180
DOI:
https://doi.org/10.17188/1747180

Citation Formats

The Materials Project. Materials Data on La3Cd(FeO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747180.
The Materials Project. Materials Data on La3Cd(FeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1747180
The Materials Project. 2020. "Materials Data on La3Cd(FeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1747180. https://www.osti.gov/servlets/purl/1747180. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1747180,
title = {Materials Data on La3Cd(FeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {La3Cd(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the second La site, La is bonded in a 12-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.86 Å. In the third La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. Cd is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.45 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the second O site, O is bonded in a 4-coordinate geometry to one La, two equivalent Fe, and one Cd atom. In the third O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fourth O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two La and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to two La, two Fe, and one Cd atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three La and two Fe atoms. In the eighth O site, O is bonded to two La and two Fe atoms to form distorted edge-sharing OLa2Fe2 trigonal pyramids.},
doi = {10.17188/1747180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}