Materials Data on Ba8CaY2U4O24 by Materials Project
Ba8CaU4Y2O24 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with two equivalent YO6 octahedra, and faces with four UO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.96–3.28 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.29 Å) and two longer (2.32 Å) Ca–O bond lengths. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four equivalent YO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of U–O bond distances ranging from 2.01–2.13 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent YO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of U–O bond distances ranging from 2.01–2.16 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Y–O bond lengths are 2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ca2+, and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Y3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U6+, and one Y3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one U6+ 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:
- 1707064
- Report Number(s):
- mp-1205425
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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