Materials Data on Cd2Bi6O11 by Materials Project

Abstract

Cd2Bi6O11 is Chalcostibite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with four equivalent BiO6 octahedra and corners with eight CdO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–86°. There are a spread of Cd–O bond distances ranging from 2.21–2.27 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form corner-sharing CdO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.26 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.78 Å. In the second Bi3+ site, Bi3+ is bonded to four O2- atoms to form distorted corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.79 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–3.04 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–3.00 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent CdO4 tetrahedra, and edges with two equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Bi–O bond distances ranging from 2.18–2.50 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cd2+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded to four Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the eleventh O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form distorted corner-sharing OCd2Bi2 tetrahedra.