Results for “Ba-Br-F” | Engineering Papers

DOE OSTI2020

Materials Data on BaBrF by Materials Project

BaFBr is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to five equivalent Br1- and four equivalent F1- atoms. There are four shorter (3.45 Å) and one longer (3.46 Å) Ba–Br bond lengths. All Ba–F bond lengths are 2.71 Å. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ and four equivalent F1- atoms. All Br–F bond lengths are 3.51 Å. F1- is bonded to four equivalent Ba2+ and four equivalent Br1- atoms to form a mixture of edge and face-sharing FBa4Br4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba(BrF4)2 by Materials Project

Ba(BrF4)2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted corner-sharing BaF12 cuboctahedra. There are a spread of Ba–F bond distances ranging from 2.86–3.13 Å. In the second Ba site, Ba is bonded to eight F atoms to form distorted corner-sharing BaF8 hexagonal bipyramids. There are four shorter (2.71 Å) and four longer (2.78 Å) Ba–F bond lengths. Br is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Br–F bond distances ranging from 1.91–1.97 Å. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Ba and one Br atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Br atom. In the third F site, F is bonded in a 2-coordinate geometry to two Ba and one Br atom. In the fourth F site, F is bonded in a 1-coordinate geometry to one Ba and one Br atom.

36 MATERIALS SCIENCE↗