Materials Data on Ba4CaZr5O15 by Materials Project
Ba4CaZr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent CaO12 cuboctahedra, corners with nine equivalent BaO12 cuboctahedra, a faceface with one CaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, and faces with eight ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.99–3.01 Å. Ca2+ is bonded to twelve O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent ZrO6 octahedra. All Ca–O bond lengths are 2.98 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.11–2.13 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six ZrO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zr–O bond lengths are 2.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ba2+, one Ca2+, and two equivalent Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ 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:
- 1715743
- Report Number(s):
- mp-1228072
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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