Materials Data on KTb2Cu(MoO4)4 by Materials Project

Abstract

KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.06–2.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom.