Materials Data on La5(MoO4)4 by Materials Project

Abstract

La5Mo4O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.97–2.20 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.08 Å. In the third Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+4.25+ atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.25+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Mo+4.25+ atom to form corner-sharing OLa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mo+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.25+ atoms.