Materials Data on CsPr2Ag3Te5 by Materials Project

Abstract

CsPr2Ag3Te5 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 3.87–3.99 Å. Pr3+ is bonded to six Te2- atoms to form PrTe6 octahedra that share a cornercorner with one PrTe6 octahedra, corners with four equivalent AgAgTe4 tetrahedra, edges with four equivalent PrTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Pr–Te bond distances ranging from 3.16–3.26 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 PrTe6 octahedra. There are two shorter (2.85 Å) and two longer (2.96 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to one Ag1+ and four Te2- atoms to form distorted AgAgTe4 tetrahedra that share corners with two equivalent TeCsPr3Ag2 octahedra, corners with four equivalent PrTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent PrTe6 octahedra, and an edgeedge with one AgAgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Te bond distances ranging from 2.88–2.95 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 Pr3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Pr3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Pr3+, and two equivalent Ag1+ atoms to form distorted TeCsPr3Ag2 octahedra that share a cornercorner with one TeCsPr3Ag2 octahedra, corners with two equivalent AgAgTe4 tetrahedra, and edges with four equivalent TeCsPr3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°.