Materials Data on Tb2Cu(GeO4)2 by Materials Project

Abstract

Tb2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.82 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.66 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids.