Materials Data on NbPO5 by Materials Project
NbOPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.92–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–28°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees 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 linear geometry to one Nb5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the tenth 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:
- 1266535
- Report Number(s):
- mp-542453
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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