Materials Data on Lu2MoO6 by Materials Project

Abstract

Lu2MoO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.19–2.46 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.17–2.75 Å. In the third Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.14–2.61 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Lu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded to four Lu3+ atoms to form OLu4 tetrahedra that share corners with six OLu4 tetrahedra and edges with four OLu3Mo tetrahedra. In the fifth O2- site, O2- is bonded to three Lu3+ and one Mo6+ atom to form a mixture of distorted corner and edge-sharing OLu3Mo tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Lu3+ and one Mo6+ atom.