Materials Data on U3(Mo5O16)4 by Materials Project

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

DOI:https://doi.org/10.17188/1719926· OSTI ID:1719926

U3(Mo5O16)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a distorted linear geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.80–2.64 Å. In the second U site, U is bonded to eight O atoms to form UO8 hexagonal bipyramids that share corners with two equivalent UO8 hexagonal bipyramids and edges with three MoO6 octahedra. There are a spread of U–O bond distances ranging from 2.05–2.45 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.38 Å. In the second Mo site, Mo is bonded to six O atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.74–2.33 Å. In the third Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra and an edgeedge with one UO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mo–O bond distances ranging from 1.74–2.32 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.38 Å. In the fifth Mo site, Mo is bonded to six O atoms to form distorted MoO6 octahedra that share corners with two equivalent MoO6 octahedra and an edgeedge with one UO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.37 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one U and two Mo atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one U and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one U and two Mo atoms. In the seventh O site, O is bonded in a distorted linear geometry to two Mo atoms. In the eighth O site, O is bonded in a distorted linear geometry to two Mo atoms. In the ninth O site, O is bonded in a distorted linear geometry to two Mo atoms. In the tenth O site, O is bonded in a distorted linear geometry to two Mo atoms. In the eleventh O site, O is bonded in a distorted linear geometry to two Mo atoms. In the twelfth O site, O is bonded in a linear geometry to two Mo atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. In the fifteenth O site, O is bonded in a single-bond geometry to one U atom. In the sixteenth O site, O is bonded in a linear geometry to two equivalent U atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent U atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one U and two equivalent Mo atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Mo atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one U and two Mo 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: 1719926
• Report Number(s): mp-1217654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-U
U3(Mo5O16)4
crystal structure