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DOE OSTI2020

Materials Data on SrCrF6 by Materials Project

SrCrF6 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 CrF6 octahedra, edges with six equivalent SrF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are six shorter (2.70 Å) and six longer (2.80 Å) Sr–F bond lengths. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent SrF12 cuboctahedra and faces with two equivalent SrF12 cuboctahedra. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrF4 by Materials Project

SrCrF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Sr–F bond lengths are 2.53 Å. Cr2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cr–F bond lengths are 2.02 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Cr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrF4 by Materials Project

SrCrF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.47 Å) and four longer (2.59 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.47 Å) and four longer (2.60 Å) Sr–F bond lengths. Cr2+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Cr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Sr2+ and one Cr2+ atom.

36 MATERIALS SCIENCE↗