Materials Data on LaVI5O16 by Materials Project

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

DOI:https://doi.org/10.17188/1749571· OSTI ID:1749571

LaVO16I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.73 Å. V4+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and two I5+ atoms. There are one shorter (1.90 Å) and one longer (2.48 Å) O–I bond lengths. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ and one I5+ atom. The O–I bond length is 2.34 Å. There are five inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fifth I5+ site, I5+ is bonded in a distorted see-saw-like geometry to four O2- 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: 1749571
• Report Number(s): mp-1202389
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
I-La-O-V
LaVI5O16
crystal structure