Materials Data on Ba2Ta15O32 by Materials Project
Ba2Ta15O32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six TaO6 octahedra, edges with three equivalent BaO12 cuboctahedra, edges with three equivalent TaO6 octahedra, edges with three equivalent TaO5 square pyramids, and faces with three equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ba–O bond distances ranging from 2.94–3.19 Å. There are four inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to five O2- atoms to form TaO5 square pyramids that share corners with four TaO6 octahedra, corners with four equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Ta–O bond distances ranging from 2.06–2.22 Å. In the second Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three equivalent TaO6 octahedra, corners with three equivalent TaO5 square pyramids, and edges with three equivalent TaO5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are three shorter (1.95 Å) and three longer (2.08 Å) Ta–O bond lengths. In the third Ta4+ site, Ta4+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two TaO6 octahedra, corners with three equivalent TaO5 square pyramids, an edgeedge with one BaO12 cuboctahedra, edges with two equivalent TaO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Ta–O bond distances ranging from 1.91–2.11 Å. In the fourth Ta4+ site, Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent BaO12 cuboctahedra and corners with six equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ta–O bond lengths are 2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ta4+ atoms. In the second O2- site, O2- is bonded in a T-shaped geometry to three Ta4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Ta4+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two equivalent Ta4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ta4+ 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:
- 1202560
- Report Number(s):
- mp-28457
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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