Materials Data on NbPHO5 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290538
- Report Number(s):
- mp-756508
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiVP2(HO4)2 by Materials Project
Materials Data on Ca2Mn3P3H6O17 by Materials Project