Materials Data on Al3Sb7S8(BrCl6)2 by Materials Project
AlCl4Al2Sb7S8(BrCl4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four Al2Sb7S8(BrCl4)2 clusters and four AlCl4 clusters. In each Al2Sb7S8(BrCl4)2 cluster, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.13–2.20 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.19 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.57 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two S2- and one Br1- atom. There are one shorter (2.49 Å) and one longer (2.61 Å) Sb–S bond lengths. The Sb–Br bond length is 2.58 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.61 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.59 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.64–3.04 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three S2-, one Br1-, and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.50–3.17 Å. The Sb–Br bond length is 2.55 Å. The Sb–Cl bond length is 3.29 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Sb–S bond distances ranging from 2.50–2.58 Å. The Sb–Cl bond length is 3.23 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In each AlCl4 cluster, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ 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:
- 1720561
- Report Number(s):
- mp-1215065
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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