Materials Data on CeBiS2O by Materials Project

Abstract

CeOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Ce–S bond lengths are 3.12 Å. All Ce–O bond lengths are 2.36 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four equivalent BiS6 octahedra, corners with four equivalent OCe4S4 tetrahedra, and edges with eight equivalent BiS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–S bond distances ranging from 2.59–3.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ce3+, one Bi3+, and four equivalent O2- atoms. All S–O bond lengths are 3.22 Å. In the second S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SBi5 square pyramids. O2- is bonded to four equivalent Ce3+ and four equivalent S2- atoms to form OCe4S4 tetrahedra that share corners with four equivalent BiS6 octahedra, edges with four equivalent OCe4S4 tetrahedra, and faces with four equivalent OCe4S4 tetrahedra. The corner-sharing octahedral tilt angles are 39°.