Materials Data on Ba5V5O14 by Materials Project
Ba5V5O14 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.79 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.03 Å. In the third Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form distorted BaO6 cuboctahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent VO6 octahedra. All Ba–O bond lengths are 2.83 Å. There are three inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six equivalent O2- atoms to form face-sharing VO6 octahedra. All V–O bond lengths are 2.01 Å. In the second V+3.60+ site, V+3.60+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent BaO6 cuboctahedra and corners with three equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There is one shorter (1.72 Å) and three longer (1.78 Å) V–O bond length. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, a faceface with one BaO6 cuboctahedra, and a faceface with one VO6 octahedra. There are three shorter (2.07 Å) and three longer (2.15 Å) V–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two V+3.60+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two V+3.60+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one V+3.60+ 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:
- 1193873
- Report Number(s):
- mp-19088
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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