Materials Data on Ba2Nb15O32 by Materials Project
Ba2Nb15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six NbO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent NbO5 square pyramids, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ba–O bond distances ranging from 2.98–3.18 Å. There are four inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, and edges with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are three shorter (1.96 Å) and three longer (2.10 Å) Nb–O bond lengths. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with four equivalent NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Nb–O bond distances ranging from 2.06–2.23 Å. In the third Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two NbO6 octahedra, corners with three equivalent NbO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent NbO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb4+ site, Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Nb–O bond lengths are 2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Nb4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Nb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb4+ atoms.
- 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:
- 1202752
- Report Number(s):
- mp-28675
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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