Materials Data on Rb2U2Mo3O16 by Materials Project

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

DOI:https://doi.org/10.17188/1284415· OSTI ID:1284415

Rb2U2Mo3O16 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.58 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.41 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five MoO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.41 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to two Rb1+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U6+, and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one U6+, and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one U6+, and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ 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: 1284415
• Report Number(s): mp-687091
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-Rb-U
Rb2U2Mo3O16
crystal structure