Materials Data on RbSb3Se5 by Materials Project

Abstract

RbSb3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.63–3.79 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Sb–Se bond distances ranging from 2.78–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.79–3.01 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sb–Se bond distances ranging from 2.76–3.05 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Sb3+ atoms to form distorted SeRbSb4 trigonal bipyramids that share a cornercorner with one SeSb5 square pyramid, corners with seven SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sb3+ atoms. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form SeSb5 square pyramids that share corners with five SeRbSb4 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with five SeRbSb4 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with four equivalent SeSb5 square pyramids, corners with seven SeRbSb4 trigonal bipyramids, an edgeedge with one SeSb5 square pyramid, and edges with three SeRb2Sb3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Sb3+ atoms to form distorted SeRb2Sb3 trigonal bipyramids that share corners with six SeRb2Sb3 trigonal bipyramids, edges with two equivalent SeSb5 square pyramids, and edges with six SeRbSb4 trigonal bipyramids.