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Title: Materials Data on SrGdNiO4 by Materials Project

Abstract

GdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.39–2.73 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.71 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Gd3+, and one Ni3+ atom to form distorted OSrGd4Ni octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Gd3+, and one Ni3+ atom to form distorted OSr4GdNi octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. Inmore » the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218235
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; SrGdNiO4; Gd-Ni-O-Sr
OSTI Identifier:
1758214
DOI:
https://doi.org/10.17188/1758214

Citation Formats

The Materials Project. Materials Data on SrGdNiO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758214.
The Materials Project. Materials Data on SrGdNiO4 by Materials Project. United States. doi:https://doi.org/10.17188/1758214
The Materials Project. 2020. "Materials Data on SrGdNiO4 by Materials Project". United States. doi:https://doi.org/10.17188/1758214. https://www.osti.gov/servlets/purl/1758214. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758214,
title = {Materials Data on SrGdNiO4 by Materials Project},
author = {The Materials Project},
abstractNote = {GdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm 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 2.39–2.73 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.71 Å. Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ni–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Gd3+, and one Ni3+ atom to form distorted OSrGd4Ni octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Gd3+, and one Ni3+ atom to form distorted OSr4GdNi octahedra that share corners with seventeen OSr2Gd2Ni2 octahedra, edges with eight OSrGd4Ni octahedra, and faces with four equivalent OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Ni3+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr2Gd2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.},
doi = {10.17188/1758214},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}