Materials Data on Tb5IrBr9 by Materials Project
Tb5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ir and five Br atoms to form distorted TbIrBr5 octahedra that share corners with three TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. The Tb–Ir bond length is 2.72 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.28 Å. In the second Tb site, Tb is bonded to six Br atoms to form a mixture of edge and corner-sharing TbBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Tb–Br bond distances ranging from 2.73–2.95 Å. In the third Tb site, Tb is bonded to one Ir and five Br atoms to form distorted TbIrBr5 octahedra that share corners with three TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–Ir bond length is 2.74 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.28 Å. In the fourth Tb site, Tb is bonded to one Ir and five Br atoms to form TbIrBr5 octahedra that share corners with two TbIr3Br3 octahedra and edges with six TbIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. The Tb–Ir bond length is 2.76 Å. There are a spread of Tb–Br bond distances ranging from 2.90–3.04 Å. In the fifth Tb site, Tb is bonded to three equivalent Ir and three Br atoms to form a mixture of edge and corner-sharing TbIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are one shorter (2.85 Å) and two longer (2.86 Å) Tb–Ir bond lengths. There are a spread of Tb–Br bond distances ranging from 3.05–3.10 Å. Ir is bonded to six Tb atoms to form edge-sharing IrTb6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a water-like geometry to two Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Tb atoms.
- 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:
- 1665292
- Report Number(s):
- mp-1197952
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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