U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on VPbSeO5F by Materials Project
Abstract
VPbSeO5F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. The V–F bond length is 2.04 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.89 Å. There are one shorter (2.56 Å) and one longer (2.61 Å) Pb–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalentmore »
- Publication Date:
- Other Number(s):
- mp-1195199
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-O-Pb-Se-V; VPbSeO5F; crystal structure
- OSTI Identifier:
- 1709510
- DOI:
- https://doi.org/10.17188/1709510
Citation Formats
Materials Data on VPbSeO5F by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1709510.
Materials Data on VPbSeO5F by Materials Project. United States. doi:https://doi.org/10.17188/1709510
2019.
"Materials Data on VPbSeO5F by Materials Project". United States. doi:https://doi.org/10.17188/1709510. https://www.osti.gov/servlets/purl/1709510. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1709510,
title = {Materials Data on VPbSeO5F by Materials Project},
abstractNote = {VPbSeO5F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.65–2.30 Å. The V–F bond length is 2.04 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.89 Å. There are one shorter (2.56 Å) and one longer (2.61 Å) Pb–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Pb2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ and one Pb2+ atom. F1- is bonded in a 1-coordinate geometry to one V5+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1709510},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}