Materials Data on UAgIO6 by Materials Project

Dataset · Sun Dec 21 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1270927· OSTI ID:1270927

UAgO6I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four 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 1.86–2.48 Å. In the second U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.62 Å. In the third 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 1.86–2.51 Å. In the fourth U6+ site, U6+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.66 Å. There are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.86 Å. In the second Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.46–2.80 Å. In the third Ag1+ site, Ag1+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.53 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 2.00 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.99 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Ag1+, and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the thirteenth O2- site, O2- is bonded to three Ag1+ and one I5+ atom to form distorted corner-sharing OAg3I tetrahedra. The O–I bond length is 1.85 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two U6+, one Ag1+, and one I5+ atom. The O–I bond length is 2.00 Å. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one U6+ and one Ag1+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and three Ag1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the fourth 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: 1270927
• Report Number(s): mp-559573
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-I-O-U
UAgIO6
crystal structure