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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsNiF3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNi2F6 by Materials Project

CsNi2F6 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with twelve equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 69°. All Cs–F bond lengths are 3.15 Å. Ni+2.50+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. All Ni–F bond lengths are 1.95 Å. F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2NiF6 by Materials Project

Cs2NiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent NiF6 octahedra. All Cs–F bond lengths are 3.23 Å. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Ni–F bond lengths are 1.81 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Ni3F10 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs7Ni4F15 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNiF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3NiF7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNi2F6 by Materials Project

CsNi2F6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with twelve NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Cs–F bond distances ranging from 3.05–3.20 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.87 Å) and two longer (2.01 Å) Ni–F bond length. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent CsF6 octahedra and corners with six NiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There is two shorter (1.96 Å) and four longer (2.02 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two Ni+2.50+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Ni+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNiF3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsNiF3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗