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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrF4 by Materials Project

ZrF4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ZrF4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form corner-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.12 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrF4 by Materials Project

ZrF4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.24 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrF4 by Materials Project

ZrF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.24 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrF4 by Materials Project

ZrF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.11–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.18 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗