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Title: Materials Data on SrLa3(NiO4)2 by Materials Project

Abstract

SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 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 2.31–2.77 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 2.33–2.76 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 2.38–2.78 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 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 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 5°. There are a spread ofmore » Ni–O bond distances ranging from 1.97–2.19 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 Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218254
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; SrLa3(NiO4)2; La-Ni-O-Sr
OSTI Identifier:
1740641
DOI:
https://doi.org/10.17188/1740641

Citation Formats

The Materials Project. Materials Data on SrLa3(NiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740641.
The Materials Project. Materials Data on SrLa3(NiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1740641
The Materials Project. 2020. "Materials Data on SrLa3(NiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1740641. https://www.osti.gov/servlets/purl/1740641. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740641,
title = {Materials Data on SrLa3(NiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrLa3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 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 2.31–2.77 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 2.33–2.76 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 2.38–2.78 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 5°. There are a spread of Ni–O bond distances ranging from 1.89–2.34 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 5°. There are a spread of Ni–O bond distances ranging from 1.97–2.19 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 Sr2+, four La3+, and one Ni+2.50+ atom to form distorted OSrLa4Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with four OSr2La3Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with seventeen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Ni+2.50+ atom to form distorted OSr2La3Ni octahedra that share corners with sixteen OSrLa3Ni2 octahedra, edges with six OSrLa4Ni octahedra, and faces with four equivalent OSrLa3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fifth O2- site, O2- is bonded to one Sr2+, three La3+, and two Ni+2.50+ atoms to form distorted OSrLa3Ni2 octahedra that share corners with eleven OSrLa4Ni octahedra, edges with two equivalent OSrLa3Ni2 octahedra, and faces with seven OSrLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 4–54°.},
doi = {10.17188/1740641},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}