Materials Data on Ba3In2Br2O5 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269112· OSTI ID:1269112

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269112
• Report Number(s): mp-556004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Br-In-O
Ba3In2Br2O5
crystal structure