Materials Data on LiU4As3O20 by Materials Project

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

DOI:https://doi.org/10.17188/1720098· OSTI ID:1720098

LiU4As3O20 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (1.94 Å) and two longer (2.11 Å) Li–O bond lengths. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, corners with two equivalent LiO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 1.82–2.53 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.58 Å. In the third U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one UO7 pentagonal bipyramid and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.25 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent LiO4 tetrahedra and corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.31 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There is two shorter (1.70 Å) and two longer (1.73 Å) As–O bond length. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–41°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to 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: 1720098
• Report Number(s): mp-1223108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Li-O-U
LiU4As3O20
crystal structure