Materials Data on Pb3(SO6)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1752688· OSTI ID:1752688

Pb3(SO6)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.81 Å. In the second Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.83 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.88 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pb4+ and three O2- atoms. There are a spread of O–O bond distances ranging from 2.13–2.19 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and three O2- atoms. There are one shorter (2.07 Å) and one longer (2.14 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb4+ and three O2- atoms. The O–O bond length is 2.09 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Pb4+ and three O2- atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1752688
• Report Number(s): mp-1220658
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pb-S
Pb3(SO6)2
crystal structure