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Title: Materials Data on SrNiO3 by Materials Project

Abstract

SrNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.94 Å) and three longer (1.95 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms.

Publication Date:
Other Number(s):
mp-762506
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; SrNiO3; Ni-O-Sr
OSTI Identifier:
1292684
DOI:
https://doi.org/10.17188/1292684

Citation Formats

The Materials Project. Materials Data on SrNiO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292684.
The Materials Project. Materials Data on SrNiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1292684
The Materials Project. 2020. "Materials Data on SrNiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1292684. https://www.osti.gov/servlets/purl/1292684. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1292684,
title = {Materials Data on SrNiO3 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNiO3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.79 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–3°. There is three shorter (1.94 Å) and three longer (1.95 Å) Ni–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ni4+ atoms.},
doi = {10.17188/1292684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}