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Title: Materials Data on CsNiF3 by Materials Project

Abstract

CsNiF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight NiF6 octahedra. All Cs–F bond lengths are 3.07 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are nine shorter (3.06 Å) and three longer (3.10 Å) Cs–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–F bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12more » cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.09 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Ni2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1194078
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; CsNiF3; Cs-F-Ni
OSTI Identifier:
1746646
DOI:
https://doi.org/10.17188/1746646

Citation Formats

The Materials Project. Materials Data on CsNiF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1746646.
The Materials Project. Materials Data on CsNiF3 by Materials Project. United States. doi:https://doi.org/10.17188/1746646
The Materials Project. 2020. "Materials Data on CsNiF3 by Materials Project". United States. doi:https://doi.org/10.17188/1746646. https://www.osti.gov/servlets/purl/1746646. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1746646,
title = {Materials Data on CsNiF3 by Materials Project},
author = {The Materials Project},
abstractNote = {CsNiF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with twelve CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight NiF6 octahedra. All Cs–F bond lengths are 3.07 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven NiF6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are nine shorter (3.06 Å) and three longer (3.10 Å) Cs–F bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent NiF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Ni–F bond lengths are 2.10 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent NiF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one NiF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.07 Å) and three longer (2.09 Å) Ni–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two Ni2+ atoms.},
doi = {10.17188/1746646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}