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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2CrF4 by Materials Project

Na2CrF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.33–2.81 Å. Cr2+ is bonded to six F1- atoms to form edge-sharing CrF6 octahedra. There are a spread of Cr–F bond distances ranging from 2.03–2.46 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cr2+ atoms. In the second F1- site, F1- is bonded to four equivalent Na1+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing FNa4Cr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrF6 by Materials Project

NaCrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Na–F bond lengths are 2.33 Å. Cr5+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Cr–F bond lengths are 1.81 Å. F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CrF6 by Materials Project

Na3CrF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.32–3.01 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Na–F bond distances ranging from 2.26–2.34 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to four Na1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four Na1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to three Na1+ and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCrF6 by Materials Project

NaCrF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to seven F1- atoms to form distorted NaF7 pentagonal bipyramids that share corners with five equivalent CrF6 octahedra, an edgeedge with one CrF6 octahedra, and edges with two equivalent NaF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–39°. There are a spread of Na–F bond distances ranging from 2.34–2.55 Å. Cr5+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with five equivalent NaF7 pentagonal bipyramids and an edgeedge with one NaF7 pentagonal bipyramid. There are a spread of Cr–F bond distances ranging from 1.75–1.84 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Cr5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Cr5+ atom.

36 MATERIALS SCIENCE↗