Materials Data on Al3Pb5F19 by Materials Project
Pb5Al3F19 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.83 Å) and one longer (1.84 Å) Al–F bond length. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.82 Å) and two longer (1.84 Å) Al–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.45–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.43 Å) and four longer (2.86 Å) Pb–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Al3+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to four Pb2+ 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:
- 1270074
- Report Number(s):
- mp-557911
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Al3Pb5F19 by Materials Project
Materials Data on Al3Pb5F19 by Materials Project