U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nb3Pb2(O2F)4 by Materials Project
Abstract
Nb3Pb2(O2F)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is one shorter (1.86 Å) and four longer (2.00 Å) Nb–O bond length. The Nb–F bond length is 2.26 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) Nb–O bond lengths. Pb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.52 Å) and four longer (2.84 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linearmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210028
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Nb3Pb2(O2F)4; F-Nb-O-Pb
- OSTI Identifier:
- 1713358
- DOI:
- https://doi.org/10.17188/1713358
Citation Formats
The Materials Project. Materials Data on Nb3Pb2(O2F)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1713358.
The Materials Project. Materials Data on Nb3Pb2(O2F)4 by Materials Project. United States. doi:https://doi.org/10.17188/1713358
The Materials Project. 2020.
"Materials Data on Nb3Pb2(O2F)4 by Materials Project". United States. doi:https://doi.org/10.17188/1713358. https://www.osti.gov/servlets/purl/1713358. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1713358,
title = {Materials Data on Nb3Pb2(O2F)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3Pb2(O2F)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to five O2- and one F1- atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There is one shorter (1.86 Å) and four longer (2.00 Å) Nb–O bond length. The Nb–F bond length is 2.26 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and two longer (2.04 Å) Nb–O bond lengths. Pb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.52 Å) and four longer (2.84 Å) Pb–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.67+ atoms. Both O–Nb bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Nb+4.67+ and four equivalent Pb3+ atoms. In the second F1- site, F1- is bonded to four equivalent Pb3+ atoms to form a mixture of corner and edge-sharing FPb4 tetrahedra.},
doi = {10.17188/1713358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}