Materials Data on CsZrUTe5 by Materials Project

Abstract

CsUZrTe5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded to twelve Te2- atoms to form distorted CsTe12 cuboctahedra that share corners with two equivalent CsTe12 cuboctahedra, corners with four equivalent ZrTe6 octahedra, edges with four equivalent CsTe12 cuboctahedra, faces with two equivalent CsTe12 cuboctahedra, and faces with four equivalent ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Cs–Te bond distances ranging from 4.00–4.30 Å. U5+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are six shorter (3.11 Å) and two longer (3.40 Å) U–Te bond lengths. Zr4+ is bonded to six Te2- atoms to form ZrTe6 octahedra that share corners with four equivalent CsTe12 cuboctahedra, faces with four equivalent CsTe12 cuboctahedra, and faces with two equivalent ZrTe6 octahedra. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Cs1+, one U5+, and two equivalent Zr4+ atoms. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent U5+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent U5+, and two equivalent Zr4+ atoms.