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Title: Materials Data on CaLa2(FeO3)3 by Materials Project

Abstract

CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first 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 2.41–2.74 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 2.43–2.77 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 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. 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 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bondedmore » in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.« less

Publication Date:
Other Number(s):
mp-1227525
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; CaLa2(FeO3)3; Ca-Fe-La-O
OSTI Identifier:
1676791
DOI:
https://doi.org/10.17188/1676791

Citation Formats

The Materials Project. Materials Data on CaLa2(FeO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676791.
The Materials Project. Materials Data on CaLa2(FeO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676791
The Materials Project. 2020. "Materials Data on CaLa2(FeO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676791. https://www.osti.gov/servlets/purl/1676791. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676791,
title = {Materials Data on CaLa2(FeO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {CaLa2(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are two inequivalent La sites. In the first 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 2.41–2.74 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 2.43–2.77 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 23–25°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. 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 22–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Fe–O bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the second O site, O is bonded in a 4-coordinate geometry to two La and two equivalent Fe atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ca, one La, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two Fe atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to one Ca, two La, and two Fe atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to one Ca, two equivalent La, and two equivalent Fe atoms.},
doi = {10.17188/1676791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}