Materials Data on NbPO5 by Materials Project
NbOPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–O bond distances ranging from 1.90–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–23°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ 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:
- 1269611
- Report Number(s):
- mp-556918
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on NbPO5 by Materials Project
Materials Data on NbPO5 by Materials Project