Materials Data on Y2Th5O13 by Materials Project

Dataset · Thu Mar 31 04:00:00 EDT 2016

DOI:https://doi.org/10.17188/1290737· OSTI ID:1290737

Th5Y2O13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.51 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.49 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.49 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.75 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.40–2.48 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.12–2.35 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.61 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Th4+ and three equivalent Y3+ atoms. In the second O2- site, O2- is bonded to three equivalent Th4+ and one Y3+ atom to form OYTh3 tetrahedra that share corners with twelve OYTh3 tetrahedra and edges with three equivalent OTh4 tetrahedra. In the third O2- site, O2- is bonded to one Th4+ and three equivalent Y3+ atoms to form OY3Th tetrahedra that share corners with ten OTh4 tetrahedra and edges with three equivalent OYTh3 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OY3Th tetrahedra and edges with six OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with sixteen OY3Th tetrahedra and edges with six OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to three equivalent Th4+ and one Y3+ atom to form OYTh3 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OY3Th tetrahedra. In the eighth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to four Th4+ atoms to form OTh4 tetrahedra that share corners with fifteen OYTh3 tetrahedra and edges with six OTh4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

• 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: 1290737
• Report Number(s): mp-757205
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Th-Y
Y2Th5O13
crystal structure