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

Title: Materials Data on Sr2NiO3F by Materials Project

Abstract

Sr2NiO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.67 Å) and four longer (2.75 Å) Sr–O bond lengths. The Sr–F bond length is 2.48 Å. Ni3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NiO5F octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.94 Å) and one longer (2.02 Å) Ni–O bond length. The Ni–F bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ni octahedra. Themore » corner-sharing octahedral tilt angles are 19°. F1- is bonded in a 6-coordinate geometry to five Sr2+ and one Ni3+ atom.« less

Publication Date:
Other Number(s):
mp-1218709
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; Sr2NiO3F; F-Ni-O-Sr
OSTI Identifier:
1752839
DOI:
https://doi.org/10.17188/1752839

Citation Formats

The Materials Project. Materials Data on Sr2NiO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1752839.
The Materials Project. Materials Data on Sr2NiO3F by Materials Project. United States. doi:https://doi.org/10.17188/1752839
The Materials Project. 2020. "Materials Data on Sr2NiO3F by Materials Project". United States. doi:https://doi.org/10.17188/1752839. https://www.osti.gov/servlets/purl/1752839. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1752839,
title = {Materials Data on Sr2NiO3F by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2NiO3F is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent F1- atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Sr–O bond lengths. All Sr–F bond lengths are 2.75 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are four shorter (2.67 Å) and four longer (2.75 Å) Sr–O bond lengths. The Sr–F bond length is 2.48 Å. Ni3+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NiO5F octahedra. The corner-sharing octahedral tilt angles are 17°. There is four shorter (1.94 Å) and one longer (2.02 Å) Ni–O bond length. The Ni–F bond length is 2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded to five Sr2+ and one Ni3+ atom to form a mixture of distorted edge and corner-sharing OSr5Ni octahedra. The corner-sharing octahedral tilt angles are 19°. F1- is bonded in a 6-coordinate geometry to five Sr2+ and one Ni3+ atom.},
doi = {10.17188/1752839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}