Materials Data on La2MoO5 by Materials Project

Abstract

La2MoO5 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first 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 2.50–2.65 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent MoO6 octahedra and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. In the third 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 2.38–2.63 Å. In the fourth 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 2.38–2.68 Å. There are three inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.01 Å. In the second Mo4+ site, Mo4+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mo–O bond lengths are 2.04 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent LaO7 pentagonal bipyramids and edges with two equivalent MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 1.91–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Mo4+ atom to form distorted OLa3Mo tetrahedra that share corners with eight OLa3Mo tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and edges with four OLa3Mo tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with eight OLa3Mo tetrahedra, corners with two equivalent OLa2Mo2 trigonal pyramids, and edges with four OLa4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo4+ atom. In the fourth O2- site, O2- is bonded to three La3+ and one Mo4+ atom to form distorted OLa3Mo tetrahedra that share corners with eight OLa4 tetrahedra, a cornercorner with one OLa2Mo2 trigonal pyramid, and edges with four OLa3Mo tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo4+ atoms. In the sixth O2- site, O2- is bonded to two La3+ and two equivalent Mo4+ atoms to form distorted OLa2Mo2 trigonal pyramids that share corners with eight OLa3Mo tetrahedra and an edgeedge with one OLa2Mo2 trigonal pyramid.