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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrCuF6 by Materials Project

CuZrF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Zr–F bond lengths are 2.04 Å. Cu2+ is bonded to six equivalent F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Cu–F bond lengths are 2.03 Å. F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuF3 by Materials Project

ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCuF6 by Materials Project

CuZrF6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Zr–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗