Materials Data on U2PbI2O13 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1664035· OSTI ID:1664035

U2PbO13I2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.56 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.69 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.84 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Pb4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Pb4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one I5+ atom. The O–I bond length is 1.84 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

• 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: 1664035
• Report Number(s): mp-1196765
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-O-Pb-U
U2PbI2O13
crystal structure