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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KBrO3 by Materials Project

KBrO3 is Potassium chlorate-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.90 Å) and six longer (3.13 Å) K–O bond lengths. O2- is bonded in a 1-coordinate geometry to three equivalent K1+ 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 KBrO4 by Materials Project

KBrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.33 Å. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Br atom to form a mixture of distorted edge and corner-sharing OK3Br tetrahedra. The O–Br bond length is 1.66 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one Br atom. The O–Br bond length is 1.65 Å. In the third O site, O is bonded in a distorted linear geometry to one K and one Br atom. The O–Br bond length is 1.64 Å. Br is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3BrO by Materials Project

K3OBr is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.64 Å. All K–Br bond lengths are 3.73 Å. O2- is bonded to six equivalent K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent BrK12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded to twelve equivalent K1+ atoms to form BrK12 cuboctahedra that share corners with twelve equivalent BrK12 cuboctahedra, faces with six equivalent BrK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Br2O by Materials Project

K4OBr2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one O2- and five equivalent Br1- atoms. The K–O bond length is 2.59 Å. There are one shorter (3.35 Å) and four longer (3.70 Å) K–Br bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both K–O bond lengths are 2.62 Å. All K–Br bond lengths are 3.58 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 9-coordinate geometry to nine K1+ atoms.

36 MATERIALS SCIENCE↗