Materials Data on VPb2Se3O10 by Materials Project

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

DOI:https://doi.org/10.17188/1689219· OSTI ID:1689219

VPb2Se3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.11 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 2.44–2.89 Å. In the second 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 2.42–2.89 Å. There are three inequivalent Se+3.33+ sites. In the first 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 1.72–1.75 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 1.71–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb3+, and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb3+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent 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: 1689219
• Report Number(s): mp-1195841
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pb-Se-V
VPb2Se3O10
crystal structure