Materials Data on CsTb2Ag3Te5 by Materials Project

Abstract

CsTb2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.93 Å. Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share a cornercorner with one TbTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with four equivalent TbTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Tb–Te bond distances ranging from 3.09–3.18 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent TbTe6 octahedra. There are two shorter (2.79 Å) and two longer (2.91 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form distorted AgTe4 tetrahedra that share corners with four equivalent TbTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent TbTe6 octahedra, and an edgeedge with one AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–61°. There are a spread of Ag–Te bond distances ranging from 2.86–2.90 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Tb3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Tb3+, and two equivalent Ag1+ atoms to form a mixture of distorted edge and corner-sharing TeCsTb3Ag2 octahedra. The corner-sharing octahedral tilt angles are 61°.