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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Br6O by Materials Project

Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Ba–O bond length is 2.57 Å. There are a spread of Ba–Br bond distances ranging from 3.32–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.56 Å. There are three shorter (3.40 Å) and three longer (3.48 Å) Ba–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Br6O by Materials Project

Ba4OBr6 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.69 Å. There are a spread of Ba–Br bond distances ranging from 3.33–3.36 Å. O2- is bonded to four equivalent Ba2+ atoms to form OBa4 tetrahedra that share corners with sixteen BrBa4 tetrahedra and edges with four equivalent BrBa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent OBa4 tetrahedra, corners with twelve BrBa4 tetrahedra, an edgeedge with one OBa4 tetrahedra, and edges with four BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form BrBa4 tetrahedra that share corners with four equivalent OBa4 tetrahedra, corners with eight equivalent BrBa4 tetrahedra, and edges with six BrBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Br6O by Materials Project

Ba4OBr6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Ba–O bond length is 2.37 Å. There are a spread of Ba–Br bond distances ranging from 3.37–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.30–3.60 Å. In the third Ba2+ site, Ba2+ is bonded to six Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ba–Br bond distances ranging from 3.18–3.38 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.41 Å. There are a spread of Ba–Br bond distances ranging from 3.29–3.58 Å. O2- is bonded in a trigonal planar geometry to three Ba2+ atoms. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a rectangular see-saw-like geometry to four Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to four Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids.

36 MATERIALS SCIENCE↗