U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NbPHO5 by Materials Project
Abstract
NbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing NbH2O4 octahedra. Both Nb–H bond lengths are 1.98 Å. There is two shorter (1.75 Å) and two longer (2.20 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to eight O2- atoms to form corner-sharing NbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.29–2.59 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.33 Å. H1+ is bonded in a single-bond geometry to one Nb4+ and one O2- atom. The H–O bond length is 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb4+, one H1+, and one O2- atom. The O–O bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-756508
- 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; crystal structure; H-Nb-O-P; NbPHO5
- OSTI Identifier:
- 1290538
- DOI:
- https://doi.org/10.17188/1290538
Citation Formats
Materials Data on NbPHO5 by Materials Project. United States: N. p., 2014.
Web. doi:10.17188/1290538.
Materials Data on NbPHO5 by Materials Project. United States. doi:https://doi.org/10.17188/1290538
2014.
"Materials Data on NbPHO5 by Materials Project". United States. doi:https://doi.org/10.17188/1290538. https://www.osti.gov/servlets/purl/1290538. Pub date:Fri May 30 20:00:00 EDT 2014
@article{osti_1290538,
title = {Materials Data on NbPHO5 by Materials Project},
abstractNote = {NbPHO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to two equivalent H1+ and four O2- atoms to form distorted corner-sharing NbH2O4 octahedra. Both Nb–H bond lengths are 1.98 Å. There is two shorter (1.75 Å) and two longer (2.20 Å) Nb–O bond length. In the second Nb4+ site, Nb4+ is bonded to eight O2- atoms to form corner-sharing NbO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.29–2.59 Å. P5+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.25–2.33 Å. H1+ is bonded in a single-bond geometry to one Nb4+ and one O2- atom. The H–O bond length is 1.29 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb4+, one H1+, and one O2- atom. The O–O bond length is 1.75 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in an L-shaped geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb4+, one P5+, and one O2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb4+ and one P5+ atom.},
doi = {10.17188/1290538},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}