Materials Data on RbU3TiTe9 by Materials Project

Abstract

RbU3TiTe9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve Te2- atoms to form distorted RbTe12 cuboctahedra that share corners with two equivalent RbTe12 cuboctahedra, corners with four equivalent TiTe6 octahedra, edges with two equivalent RbTe12 cuboctahedra, faces with two equivalent RbTe12 cuboctahedra, and faces with four equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Rb–Te bond distances ranging from 3.86–4.19 Å. There are three inequivalent U+4.33+ sites. In the first U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.02–3.23 Å. In the second U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.08–3.20 Å. In the third U+4.33+ site, U+4.33+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.09–3.21 Å. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with four equivalent RbTe12 cuboctahedra, faces with four equivalent RbTe12 cuboctahedra, and faces with two equivalent TiTe6 octahedra. There are four shorter (2.83 Å) and two longer (2.84 Å) Ti–Te bond lengths. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to one Rb1+, three U+4.33+, and two equivalent Te2- atoms. There are one shorter (3.03 Å) and one longer (3.08 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the fourth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Rb1+, one U+4.33+, and two equivalent Ti4+ atoms. In the sixth Te2- site, Te2- is bonded to four U+4.33+ atoms to form a mixture of distorted edge and corner-sharing TeU4 trigonal pyramids. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent U+4.33+, and two equivalent Ti4+ atoms.