Materials Data on As3Pb2ClO6 by Materials Project
Pb2As3O6Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb2As3O6Cl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–2.92 Å. The Pb–Cl bond length is 3.12 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Cl1- is bonded in a 1-coordinate geometry to three 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:
- 1271973
- Report Number(s):
- mp-561268
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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