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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgCrF6 by Materials Project

MgCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent F1- atoms to form MgF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Mg–F bond lengths are 2.01 Å. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Cr–F bond lengths are 1.86 Å. F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCrF5 by Materials Project

MgCrF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to seven F1- atoms to form distorted MgF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–36°. There are a spread of Mg–F bond distances ranging from 1.93–2.48 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent MgF7 pentagonal bipyramids, and edges with two equivalent MgF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Cr–F bond distances ranging from 1.92–1.98 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Mg2+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCrF4 by Materials Project

MgCrF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.12–2.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Mg–F bond distances ranging from 2.13–2.29 Å. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to five F1- atoms. There are four shorter (2.02 Å) and one longer (2.60 Å) Cr–F bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted square co-planar geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 2.02–2.61 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and one Cr2+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Mg2+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗