Materials Data on As3Pb5ClO9 by Materials Project
Pb5As3O9Cl crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.43 Å) and three longer (2.90 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.65 Å. Both Pb–Cl bond lengths are 3.18 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pb2+ and one As3+ atom to form distorted OAsPb3 tetrahedra that share corners with two equivalent ClPb6 octahedra and edges with two equivalent OAsPb3 tetrahedra. The corner-sharing octahedral tilt angles are 37°. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As3+ atom. Cl1- is bonded to six equivalent Pb2+ atoms to form ClPb6 octahedra that share corners with six equivalent OAsPb3 tetrahedra and faces with two equivalent ClPb6 octahedra.
- 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:
- 1263067
- Report Number(s):
- mp-510724
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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