Materials Data on Bi2H24C6(NCl3)3 by Materials Project
((CH3)2NH2)3Bi2Cl9 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of twelve dimethylazanium molecules and two Bi2Cl9 ribbons oriented in the (1, 0, 0) direction. In each Bi2Cl9 ribbon, there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Cl bond distances ranging from 2.60–2.96 Å. In the second Bi3+ site, Bi3+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Bi–Cl bond distances ranging from 2.63–2.88 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi3+ atom. In the eighth Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a linear geometry to two Bi3+ 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:
- 1699953
- Report Number(s):
- mp-1197661
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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