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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrBrN by Materials Project

ZrNBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZrNBr sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 4-coordinate geometry to four equivalent N3- and three equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. All Zr–Br bond lengths are 2.92 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBrN by Materials Project

ZrNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrNBr sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. Both Zr–Br bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBrN by Materials Project

ZrNBr crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two ZrNBr sheets oriented in the (0, 0, 1) direction. Zr4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent N3- and three equivalent Br1- atoms. All Zr–N bond lengths are 2.10 Å. All Zr–Br bond lengths are 2.87 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms. Br1- is bonded in a 3-coordinate geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗