Materials Data on RbCuSb2H2Se4O by Materials Project

Abstract

RbCuSb2H2Se4O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to two equivalent H1+, five Se2-, and three equivalent O2- atoms. Both Rb–H bond lengths are 3.13 Å. There are a spread of Rb–Se bond distances ranging from 3.44–3.56 Å. There are one shorter (3.00 Å) and two longer (3.24 Å) Rb–O bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent SbSe5 square pyramids, corners with two equivalent CuSe4 tetrahedra, and edges with four equivalent SbSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent SbSe6 octahedra, corners with two equivalent CuSe4 tetrahedra, an edgeedge with one SbSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 18°. There are a spread of Sb–Se bond distances ranging from 2.63–2.97 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, an edgeedge with one SbSe5 square pyramid, and edges with four equivalent CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–Se bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Rb1+, two equivalent Cu1+, and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+, one Cu1+, and four Sb3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Rb1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeRb2Sb3 square pyramids. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+ and two equivalent Sb3+ atoms. O2- is bonded in a water-like geometry to three equivalent Rb1+ and two equivalent H1+ atoms.