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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba2InBrO3 by Materials Project

Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. In3+ is bonded to five O2- and one Br1- atom to form distorted corner-sharing InBrO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) In–O bond lengths. The In–Br bond length is 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3In2Br2O5 by Materials Project

Ba3In2O5Br2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.75 Å. There are four shorter (3.34 Å) and one longer (3.74 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent InBrO5 square pyramids. There are four shorter (3.06 Å) and eight longer (3.22 Å) Ba–O bond lengths. In3+ is bonded to five O2- and one Br1- atom to form distorted InBrO5 square pyramids that share corners with five equivalent InBrO5 square pyramids and faces with four equivalent BaO12 cuboctahedra. There are one shorter (2.10 Å) and four longer (2.18 Å) In–O bond lengths. The In–Br bond length is 3.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.

36 MATERIALS SCIENCE↗