Materials Data on HfBiO4 by Materials Project
HfBiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded to six O atoms to form distorted HfO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Hf–O bond distances ranging from 2.02–2.22 Å. In the second Hf site, Hf is bonded to six O atoms to form HfO6 octahedra that share corners with four equivalent HfO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Hf–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with four equivalent HfO6 octahedra and edges with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Bi–O bond distances ranging from 2.11–2.24 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Hf and two Bi atoms. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Hf and two Bi atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Hf and two Bi atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Hf and one Bi atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Hf and one Bi atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Hf and one Bi atom.