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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrNiF6 by Materials Project

SrNiF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent F1- atoms to form SrF12 cuboctahedra that share corners with six equivalent NiF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are six shorter (2.68 Å) and six longer (2.75 Å) Sr–F bond lengths. Ni4+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Ni–F bond lengths are 1.80 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNiF4 by Materials Project

SrNiF4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Sr–F bond distances ranging from 2.48–2.96 Å. Ni2+ is bonded to six F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedra tilt angles range from 6–41°. There are a spread of Ni–F bond distances ranging from 1.98–2.05 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ni2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ni2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗