Materials Data on KLaMoO5 by Materials Project

KLaMoO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to twelve O2- atoms. There are four shorter (2.95 Å) and eight longer (3.39 Å) K–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.52 Å. Mo6+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.91 Å) Mo–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+, two equivalent La3+, and one Mo6+ atom.