Materials Data on V2Pb4(Se2O7)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1701309· OSTI ID:1701309

V2Pb4(Se2O7)3 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.01 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the second Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.01 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.86 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Pb3+, and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ 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: 1701309
• Report Number(s): mp-1203641
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pb-Se-V
V2Pb4(Se2O7)3
crystal structure