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Title: Materials Data on La4CuNiO8 by Materials Project

Abstract

La4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni2+ atom to form distorted OLa5Ni octahedra that share corners withmore » thirteen OLa5Ni octahedra, edges with four equivalent OLa5Ni octahedra, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLa4Cu2 octahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with four equivalent OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Ni2+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with eight OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth O2- site, O2- is bonded to four La3+, one Ni2+, and one Cu2+ atom to form distorted OLa4CuNi octahedra that share corners with eight OLa4CuNi octahedra, edges with two equivalent OLa4CuNi octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.« less

Publication Date:
Other Number(s):
mp-1223008
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; La4CuNiO8; Cu-La-Ni-O
OSTI Identifier:
1742187
DOI:
https://doi.org/10.17188/1742187

Citation Formats

The Materials Project. Materials Data on La4CuNiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1742187.
The Materials Project. Materials Data on La4CuNiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1742187
The Materials Project. 2020. "Materials Data on La4CuNiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1742187. https://www.osti.gov/servlets/purl/1742187. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1742187,
title = {Materials Data on La4CuNiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {La4NiCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.78 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.82 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ni–O bond distances ranging from 1.93–2.29 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cu–O bond distances ranging from 1.90–2.41 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni2+ atom to form distorted OLa5Ni octahedra that share corners with thirteen OLa5Ni octahedra, edges with four equivalent OLa5Ni octahedra, and faces with four OLa4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form distorted OLa4Cu2 octahedra that share corners with twelve OLa4Cu2 octahedra, edges with two equivalent OLa4Ni2 octahedra, and faces with four equivalent OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Ni2+ atoms to form distorted OLa4Ni2 octahedra that share corners with four OLa4Ni2 octahedra, edges with two equivalent OLa4Cu2 octahedra, and faces with eight OLa4CuNi octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the fifth O2- site, O2- is bonded to four La3+, one Ni2+, and one Cu2+ atom to form distorted OLa4CuNi octahedra that share corners with eight OLa4CuNi octahedra, edges with two equivalent OLa4CuNi octahedra, and faces with six OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.},
doi = {10.17188/1742187},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}