Materials Data on SiPbO3 by Materials Project
PbSiO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.00 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pb2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Si4+ 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:
- 1197137
- Report Number(s):
- mp-21723
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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