Materials Data on VAg(IO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1729515· OSTI ID:1729515

VAg(O4I)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the second V5+ site, V5+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.30 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.69 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.48–3.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.92 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Ag1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.83 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and two I5+ atoms. There are one shorter (1.87 Å) and one longer (2.63 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.55 Å) O–I bond lengths. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one I5+ atom. The O–I bond length is 1.92 Å. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.87 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to five O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate 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: 1729515
• Report Number(s): mp-1198619
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-I-O-V
VAg(IO4)2
crystal structure