Materials Data on LaPb6ClO7 by Materials Project
LaPb6O7Cl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LaPb6O7Cl sheet oriented in the (0, 0, 1) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.64 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.21 Å) and three longer (2.45 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.21 Å) and one longer (2.26 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted edge-sharing PbCl2O3 square pyramids. There are one shorter (2.27 Å) and two longer (2.34 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.69 Å. Both Pb–Cl bond lengths are 3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form distorted OLaPb3 tetrahedra that share corners with six OLaPb3 tetrahedra and edges with three OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OLaPb3 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of corner and edge-sharing OLa2Pb2 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to six 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:
- 1269395
- Report Number(s):
- mp-556523
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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