Materials Data on Bi6Cl7 by Materials Project
BiBi11Cl14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four bismuth molecules and one Bi11Cl14 framework. In the Bi11Cl14 framework, there are eight inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.62–3.06 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.92 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.27 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.64–3.32 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are two shorter (3.41 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.14–3.44 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.48 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.47 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+1.17+ 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:
- 1277019
- Report Number(s):
- mp-582968
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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