Materials Data on LaBiSe2O by Materials Project

Abstract

LaOBiSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four equivalent O2- atoms. All La–Se bond lengths are 3.34 Å. All La–O bond lengths are 2.40 Å. Bi3+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Bi–Se bond distances ranging from 2.66–3.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent La3+ and one Bi3+ atom. In the second Se2- site, Se2- is bonded to five equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.