Materials Data on Rb2UTe3 by Materials Project

Abstract

Rb2UTe3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Te2- atoms to form RbTe6 octahedra that share corners with six RbTe6 octahedra, edges with six RbTe6 octahedra, and edges with six equivalent UTe6 octahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are two shorter (3.56 Å) and four longer (3.58 Å) Rb–Te bond lengths. In the second Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Rb–Te bond distances ranging from 3.57–3.93 Å. In the third Rb1+ site, Rb1+ is bonded to six Te2- atoms to form distorted RbTe6 octahedra that share corners with two equivalent RbTe6 octahedra, corners with four equivalent UTe6 octahedra, edges with four equivalent UTe6 octahedra, and edges with eight RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are two shorter (3.52 Å) and four longer (3.90 Å) Rb–Te bond lengths. U4+ is bonded to six Te2- atoms to form UTe6 octahedra that share corners with six RbTe6 octahedra, edges with three equivalent UTe6 octahedra, and edges with nine RbTe6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (3.11 Å) and four longer (3.12 Å) U–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the second Te2- site, Te2- is bonded to four Rb1+ and two equivalent U4+ atoms to form a mixture of distorted corner and edge-sharing TeRb4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–14°.