Materials Data on Nb3Sb(PO4)6 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1302630· OSTI ID:1302630

Nb3Sb(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.04 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (1.98 Å) Nb–O bond length. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.05 Å) Nb–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.20 Å) and three longer (2.25 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are eight 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 bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ 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 distorted linear geometry to one Nb5+ and one P5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1302630
• Report Number(s): mp-774586
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nb-O-P-Sb
Nb3Sb(PO4)6
crystal structure