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DOE OSTI2020

Materials Data on NaBrO3 by Materials Project

NaBrO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.45 Å) and three longer (2.54 Å) Na–O bond lengths. O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Br5+ atom. The O–Br bond length is 1.69 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Br2O by Materials Project

Na4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing NaBr5O octahedra. The corner-sharing octahedral tilt angles are 0°. The Na–O bond length is 2.29 Å. There are one shorter (2.97 Å) and four longer (3.23 Å) Na–Br bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Na–O bond lengths are 2.28 Å. All Na–Br bond lengths are 3.23 Å. O2- is bonded to six Na1+ atoms to form corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BrO by Materials Project

Na3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Na–O bond lengths are 2.30 Å. All Na–Br bond lengths are 3.25 Å. O2- is bonded to six equivalent Na1+ atoms to form ONa6 octahedra that share corners with six equivalent ONa6 octahedra and faces with eight equivalent BrNa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent Na1+ atoms to form BrNa12 cuboctahedra that share corners with twelve equivalent BrNa12 cuboctahedra, faces with six equivalent BrNa12 cuboctahedra, and faces with eight equivalent ONa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBrO2 by Materials Project

NaO2Br crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.66 Å. O is bonded to four equivalent Na and two equivalent Br atoms to form a mixture of edge, face, and corner-sharing ONa4Br2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. Both O–Br bond lengths are 2.04 Å. Br is bonded in a square co-planar geometry to four equivalent O atoms.

36 MATERIALS SCIENCE↗