U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNiF5 by Materials Project
Abstract
CaNiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.79–2.02 Å. In the second Ni3+ site, Ni3+more »
- Publication Date:
- Other Number(s):
- mvc-2938
- 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; Ca-F-Ni; CaNiF5; crystal structure
- OSTI Identifier:
- 1320330
- DOI:
- https://doi.org/10.17188/1320330
Citation Formats
Materials Data on CaNiF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1320330.
Materials Data on CaNiF5 by Materials Project. United States. doi:https://doi.org/10.17188/1320330
2020.
"Materials Data on CaNiF5 by Materials Project". United States. doi:https://doi.org/10.17188/1320330. https://www.osti.gov/servlets/purl/1320330. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1320330,
title = {Materials Data on CaNiF5 by Materials Project},
abstractNote = {CaNiF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.44 Å. In the second Ca2+ site, Ca2+ is bonded to seven F1- atoms to form CaF7 pentagonal bipyramids that share corners with four NiF6 octahedra, edges with two NiF6 octahedra, and edges with two equivalent CaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–38°. There are a spread of Ca–F bond distances ranging from 2.25–2.42 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.79–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four CaF7 pentagonal bipyramids, and edges with two CaF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 31°. There are a spread of Ni–F bond distances ranging from 1.79–2.00 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Ni3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Ca2+ and two Ni3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Ca2+ and one Ni3+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Ca2+ and one Ni3+ atom.},
doi = {10.17188/1320330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}