Materials Data on Ta2Bi4Br7O2 by Materials Project
Ta2O2Br7(Bi)4 crystallizes in the tetragonal P4/mnc space group. The structure is one-dimensional and consists of thirty-two bismuth molecules and two Ta2O2Br7 ribbons oriented in the (0, 0, 1) direction. In each Ta2O2Br7 ribbon, there are two inequivalent Ta+3.50+ sites. In the first Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.95 Å. There are a spread of Ta–Br bond distances ranging from 2.53–2.57 Å. In the second Ta+3.50+ site, Ta+3.50+ is bonded to two equivalent O2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing TaBr4O2 octahedra. The corner-sharing octahedral tilt angles are 6°. Both Ta–O bond lengths are 1.87 Å. There are two shorter (2.51 Å) and two longer (2.75 Å) Ta–Br bond lengths. O2- is bonded in a linear geometry to two Ta+3.50+ atoms. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Ta+3.50+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Ta+3.50+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1267955
- Report Number(s):
- mp-554564
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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