Materials Data on UBi4(AsO8)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1696387· OSTI ID:1696387

UBi4(AsO8)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.29 Å. There are two inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.05–2.50 Å. In the second Bi4+ site, Bi4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–39°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Bi4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi4+ atoms. In the third O2- site, O2- is bonded to four Bi4+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Bi4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+, one Bi4+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Bi4+ 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: 1696387
• Report Number(s): mp-1178893
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Bi-O-U
UBi4(AsO8)2
crystal structure