Materials Data on Tb4Cu5P7 by Materials Project

Abstract

Tb4Cu4P7Cu crystallizes in the tetragonal I4mm space group. The structure is three-dimensional and consists of two copper molecules and one Tb4Cu4P7 framework. In the Tb4Cu4P7 framework, there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (2.92 Å) and four longer (3.03 Å) Tb–P bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (2.84 Å) and four longer (2.88 Å) Tb–P bond lengths. In the third Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six P3- atoms. All Tb–P bond lengths are 2.91 Å. Cu+1.80+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Cu–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four Tb3+ and two equivalent P3- atoms. Both P–P bond lengths are 2.37 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Cu+1.80+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four Tb3+ and four equivalent Cu+1.80+ atoms.