Materials Data on Ba4HfO6 by Materials Project
Ba4HfO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.66 Å. Hf4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Hf–O bond lengths are 2.14 Å. O2- is bonded to five Ba2+ and one Hf4+ atom to form a mixture of distorted face, edge, and corner-sharing OBa5Hf octahedra. The corner-sharing octahedra tilt angles range from 0–61°.
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