Materials Data on LaTb3(Mo2O7)2 by Materials Project

Abstract

Tb3La(Mo2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent MoO6 octahedra. There are two shorter (2.33 Å) and six longer (2.57 Å) La–O bond lengths. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six equivalent O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Mo–O bond lengths are 2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra and edges with two equivalent LaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are two shorter (2.03 Å) and four longer (2.07 Å) Mo–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Tb3+ and one La3+ atom to form a mixture of edge and corner-sharing OLaTb3 tetrahedra. In the second O2- site, O2- is bonded to one Tb3+, one La3+, and two equivalent Mo4+ atoms to form a mixture of distorted edge and corner-sharing OLaTbMo2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Tb3+ and two Mo4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Mo2 tetrahedra.