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Results for “C-F-H-N-Zr”

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DOE OSTI2020

Materials Data on ZrH12C2(NF)6 by Materials Project

ZrF6(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and one ZrF6 cluster. In the ZrF6 cluster, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are six 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 bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrH14C2(N4F3)2 by Materials Project

ZrF6(CN4H7)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminoguanidinium molecules and two ZrF6 clusters. In each ZrF6 cluster, Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.06 Å. There are three 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 single-bond geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrH7CN4F5 by Materials Project

ZrF5CN4H7 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four aminoguanidinium molecules and two ZrF5 ribbons oriented in the (1, 0, 0) direction. In each ZrF5 ribbon, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.24 Å. There are four 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 bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZrH24C8(NF3)2 by Materials Project

ZrF6(N(CH3)4)2 is Silicon tetrafluoride-derived structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six tetramethylammonium molecules and three ZrF6 clusters. In each ZrF6 cluster, Zr4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Zr–F bond lengths are 2.05 Å. F1- is bonded in a single-bond geometry to one Zr4+ atom.

36 MATERIALS SCIENCE↗