Materials Data on CdBiO3 by Materials Project
CdBiO3 is Ilmenite structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 pentagonal pyramids, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.26 Å) and three longer (2.51 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with nine BiO6 octahedra, edges with three equivalent CdO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are three shorter (2.35 Å) and three longer (2.46 Å) Cd–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form distorted BiO6 octahedra that share corners with three equivalent CdO6 octahedra, corners with six equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are three shorter (2.35 Å) and three longer (2.41 Å) Bi–O bond lengths. In the second Bi site, Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent CdO6 octahedra, corners with three equivalent CdO6 pentagonal pyramids, edges with three equivalent BiO6 octahedra, and a faceface with one CdO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–45°. There are three shorter (2.17 Å) and three longer (2.19 Å) Bi–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to two Cd and two Bi atoms to form a mixture of distorted edge and corner-sharing OCd2Bi2 trigonal pyramids. In the second O site, O is bonded in a distorted see-saw-like geometry to two Cd and two Bi atoms.