Materials Data on Bi6Rh12O29 by Materials Project

Abstract

Rh12Bi6O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are nine inequivalent Rh+3.33+ sites. In the first Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.96–2.11 Å. In the second Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Rh–O bond distances ranging from 1.93–2.10 Å. In the third Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.07 Å. In the fourth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 2.00–2.07 Å. In the fifth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.05–2.09 Å. In the sixth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.11 Å. In the seventh Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.06–2.10 Å. In the eighth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.14 Å. In the ninth Rh+3.33+ site, Rh+3.33+ is bonded to six O2- atoms to form edge-sharing RhO6 octahedra. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.60 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.72 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of edge and corner-sharing OBiRh3 trigonal pyramids. In the second O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Rh+3.33+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Rh+3.33+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 trigonal pyramids that share corners with two OBi4 tetrahedra, corners with seven OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with two equivalent OBi4 tetrahedra, a cornercorner with one OBiRh3 trigonal pyramid, and edges with two equivalent OBiRh3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four OBiRh3 tetrahedra, corners with four OBiRh3 trigonal pyramids, and an edgeedge with one OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 tetrahedra that share corners with three OBi4 tetrahedra, corners with four OBiRh3 trigonal pyramids, and edges with two OBiRh3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form distorted OBiRh3 trigonal pyramids that share corners with five OBi4 trigonal pyramids, an edgeedge with one OBiRh3 tetrahedra, and an edgeedge with one OBiRh3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Rh+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.33+ atoms. In the eighteenth O2- site, O2- is bonded to three Rh+3.33+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OBiRh3 trigonal pyramids.