Materials Data on BaNb7(P2O11)3 by Materials Project
BaNb7P6O33 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six equivalent NbO6 octahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.25 Å) Ba–O bond lengths. There are two inequivalent Nb+4.86+ sites. In the first Nb+4.86+ site, Nb+4.86+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb+4.86+ site, Nb+4.86+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Nb–O bond lengths are 2.01 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NbO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nb+4.86+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Nb+4.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb+4.86+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb+4.86+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.86+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+, one Nb+4.86+, 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:
- 1268911
- Report Number(s):
- mp-555620
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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