Materials Data on Ba2La2Zn(WO6)2 by Materials Project
Ba2La2ZnW2O12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent LaO12 cuboctahedra, corners with six equivalent BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with three equivalent ZnO6 octahedra, and faces with four equivalent WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–2.97 Å. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with three equivalent BaO12 cuboctahedra, corners with six equivalent LaO12 cuboctahedra, corners with three equivalent WO6 octahedra, faces with three equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one ZnO6 octahedra, and faces with three equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of La–O bond distances ranging from 2.55–2.91 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent LaO12 cuboctahedra, corners with three equivalent ZnO6 octahedra, faces with three equivalent LaO12 cuboctahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There is three shorter (1.94 Å) and three longer (1.97 Å) W–O bond length. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one La3+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La3+, and one W6+ 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:
- 1207875
- Report Number(s):
- mp-41236
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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