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Title: Materials Data on La4ZnCu(RhO6)2 by Materials Project

Abstract

La4CuZn(RhO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.39–2.79 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 2.39–2.78 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Rh–O bond distances ranging from 2.02–2.04 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that sharemore » corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cu–O bond distances ranging from 2.06–2.09 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+, one Rh4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnRh tetrahedra. In the second O2- site, O2- is bonded to two La3+, one Rh4+, and one Cu2+ atom to form distorted corner-sharing OLa2CuRh tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Cu2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1223163
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; La4ZnCu(RhO6)2; Cu-La-O-Rh-Zn
OSTI Identifier:
1673087
DOI:
https://doi.org/10.17188/1673087

Citation Formats

The Materials Project. Materials Data on La4ZnCu(RhO6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1673087.
The Materials Project. Materials Data on La4ZnCu(RhO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1673087
The Materials Project. 2020. "Materials Data on La4ZnCu(RhO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1673087. https://www.osti.gov/servlets/purl/1673087. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1673087,
title = {Materials Data on La4ZnCu(RhO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {La4CuZn(RhO6)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 2.39–2.79 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 2.39–2.78 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Rh–O bond distances ranging from 2.02–2.04 Å. In the second Rh4+ site, Rh4+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Cu–O bond distances ranging from 2.06–2.09 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+, one Rh4+, and one Zn2+ atom to form distorted corner-sharing OLa2ZnRh tetrahedra. In the second O2- site, O2- is bonded to two La3+, one Rh4+, and one Cu2+ atom to form distorted corner-sharing OLa2CuRh tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Rh4+, and one Cu2+ atom.},
doi = {10.17188/1673087},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}