U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsNiF3 by Materials Project
Abstract
CsNiF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent NiF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (3.18 Å) and six longer (3.38 Å) Cs–F bond lengths. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. All Ni–F bond lengths are 2.04 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.
- Publication Date:
- Other Number(s):
- mp-557772
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cs-F-Ni; CsNiF3; crystal structure
- OSTI Identifier:
- 1270002
- DOI:
- https://doi.org/10.17188/1270002
Citation Formats
Materials Data on CsNiF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270002.
Materials Data on CsNiF3 by Materials Project. United States. doi:https://doi.org/10.17188/1270002
2020.
"Materials Data on CsNiF3 by Materials Project". United States. doi:https://doi.org/10.17188/1270002. https://www.osti.gov/servlets/purl/1270002. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1270002,
title = {Materials Data on CsNiF3 by Materials Project},
abstractNote = {CsNiF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent NiF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are six shorter (3.18 Å) and six longer (3.38 Å) Cs–F bond lengths. Ni2+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. All Ni–F bond lengths are 2.04 Å. F1- is bonded in a distorted L-shaped geometry to four equivalent Cs1+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1270002},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}