Materials Data on Sr5U5O19 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290778· OSTI ID:1290778

Sr5U5O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.89 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.72 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.48–2.59 Å. There are five inequivalent U+5.60+ sites. In the first U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.63 Å. In the second U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.97–2.40 Å. In the third U+5.60+ site, U+5.60+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.39 Å. In the fourth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.32 Å. In the fifth U+5.60+ site, U+5.60+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, a cornercorner with one UO7 pentagonal bipyramid, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.31 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fourth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the sixth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSrU3 tetrahedra and edges with four OSr3U tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.60+ atoms. In the twelfth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form distorted OSrU3 tetrahedra that share corners with eight OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.60+ atoms. In the fourteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with thirteen OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the eighteenth O2- site, O2- is bonded to three Sr2+ and one U+5.60+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSrU3 tetrahedra and edges with five OSr3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three U+5.60+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 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: 1290778
• Report Number(s): mp-757372
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Sr-U
Sr5U5O19
crystal structure