DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SrNd3(NiO4)2 by Materials Project

Abstract

SrNd3(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 2.42–2.73 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 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 6°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 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 6°. There are a spread ofmore » Ni–O bond distances ranging from 1.87–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Ni+2.50+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with four OSr2Nd3Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with sixteen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two Ni+2.50+ atoms to form distorted OSrNd3Ni2 octahedra that share corners with eleven OSrNd4Ni octahedra, edges with two equivalent OSrNd3Ni2 octahedra, and faces with seven OSrNd4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–54°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218171
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; SrNd3(NiO4)2; Nd-Ni-O-Sr
OSTI Identifier:
1758605
DOI:
https://doi.org/10.17188/1758605

Citation Formats

The Materials Project. Materials Data on SrNd3(NiO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758605.
The Materials Project. Materials Data on SrNd3(NiO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1758605
The Materials Project. 2020. "Materials Data on SrNd3(NiO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1758605. https://www.osti.gov/servlets/purl/1758605. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758605,
title = {Materials Data on SrNd3(NiO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNd3(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 2.42–2.73 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.75 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 6°. There are a spread of Ni–O bond distances ranging from 1.95–2.18 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 6°. There are a spread of Ni–O bond distances ranging from 1.87–2.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Ni+2.50+ atom to form distorted OSrNd4Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with four OSr2Nd3Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with seventeen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Ni+2.50+ atom to form distorted OSr2Nd3Ni octahedra that share corners with sixteen OSrNd3Ni2 octahedra, edges with six OSrNd4Ni octahedra, and faces with four equivalent OSrNd3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Nd3+, and two Ni+2.50+ atoms to form distorted OSrNd3Ni2 octahedra that share corners with eleven OSrNd4Ni octahedra, edges with two equivalent OSrNd3Ni2 octahedra, and faces with seven OSrNd4Ni octahedra. The corner-sharing octahedra tilt angles range from 5–54°.},
doi = {10.17188/1758605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}