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DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

Bi(N3Br3F)2BrF2 is alpha bismuth trifluoride structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; four BrF2 clusters; and eight N3Br3F clusters. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Br1- atom. In each N3Br3F cluster, N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. Br1- is bonded in a linear geometry to one N1+ and one F1- atom. The Br–F bond length is 2.41 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Br1- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.

36 MATERIALS SCIENCE↗