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Title: Materials Data on BaLa3(NiO4)2 by Materials Project

Abstract

BaLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.80 Å. There are three inequivalent La3+ sites. In the first 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 2.32–2.81 Å. In the second 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 2.37–2.80 Å. In the third 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 2.39–2.83 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.99–2.27 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread ofmore » Ni–O bond distances ranging from 1.91–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Ba2+, four La3+, and one Ni+2.50+ atom to form distorted OBaLa4Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with four OBa2La3Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with sixteen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Ba2+, three La3+, and two Ni+2.50+ atoms to form distorted OBaLa3Ni2 octahedra that share corners with eleven OBaLa4Ni octahedra, edges with two equivalent OBaLa3Ni2 octahedra, and faces with seven OBaLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 6–55°.« less

Publication Date:
Other Number(s):
mp-1227939
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; BaLa3(NiO4)2; Ba-La-Ni-O
OSTI Identifier:
1752609
DOI:
https://doi.org/10.17188/1752609

Citation Formats

The Materials Project. Materials Data on BaLa3(NiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752609.
The Materials Project. Materials Data on BaLa3(NiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1752609
The Materials Project. 2020. "Materials Data on BaLa3(NiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1752609. https://www.osti.gov/servlets/purl/1752609. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1752609,
title = {Materials Data on BaLa3(NiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.80 Å. There are three inequivalent La3+ sites. In the first 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 2.32–2.81 Å. In the second 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 2.37–2.80 Å. In the third 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 2.39–2.83 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.99–2.27 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.91–2.38 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Ba2+, four La3+, and one Ni+2.50+ atom to form distorted OBaLa4Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with four OBa2La3Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with seventeen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, three La3+, and one Ni+2.50+ atom to form distorted OBa2La3Ni octahedra that share corners with sixteen OBaLa3Ni2 octahedra, edges with six OBaLa4Ni octahedra, and faces with four equivalent OBaLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Ba2+, three La3+, and two Ni+2.50+ atoms to form distorted OBaLa3Ni2 octahedra that share corners with eleven OBaLa4Ni octahedra, edges with two equivalent OBaLa3Ni2 octahedra, and faces with seven OBaLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 6–55°.},
doi = {10.17188/1752609},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}