Materials Data on Pb3(IO6)2 by Materials Project
Pb3(O6I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.17–2.57 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.85 Å. In the third Pb site, Pb is bonded to six O atoms to form distorted PbO6 pentagonal pyramids that share corners with two equivalent IO6 octahedra and edges with two IO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Pb–O bond distances ranging from 2.17–2.47 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.89 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.90 Å. In the fourth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.00 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to three Pb and one I atom. The O–I bond length is 2.01 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pb and one I atom. The O–I bond length is 1.81 Å. In the seventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one I atom. The O–I bond length is 1.95 Å. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Pb and one I atom. The O–I bond length is 1.98 Å. In the tenth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. In the eleventh O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.91 Å. In the twelfth O site, O is bonded in a water-like geometry to one Pb and one I atom. The O–I bond length is 1.92 Å. There are two inequivalent I sites. In the first I site, I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one PbO6 pentagonal pyramid. In the second I site, I is bonded to six O atoms to form IO6 octahedra that share corners with two equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid.
- 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:
- 1675770
- Report Number(s):
- mp-1195077
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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