Materials Data on LaBiS2O by Materials Project
LaOBiS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All La–S bond lengths are 3.21 Å. All La–O bond lengths are 2.38 Å. Bi3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing BiS6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–S bond distances ranging from 2.52–3.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi5 square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.