DOI: 10.17188/1284275
title: Materials Data on Bi12Rh12O41 by Materials Project

description: Rh12Bi12O41 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eighteen inequivalent Rh+3.83+ sites. In the first Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the second Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the third Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the fourth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.01 Å) and five longer (2.02 Å) Rh–O bond lengths. In the fifth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are one shorter (2.01 Å) and five longer (2.02 Å) Rh–O bond lengths. In the sixth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. In the seventh Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the eighth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the ninth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the tenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.03 Å) Rh–O bond lengths. In the eleventh Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.01 Å) and five longer (2.02 Å) Rh–O bond lengths. In the twelfth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the thirteenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the fourteenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.02 Å. In the fifteenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Rh–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the seventeenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are three shorter (2.00 Å) and three longer (2.06 Å) Rh–O bond lengths. In the eighteenth Rh+3.83+ site, Rh+3.83+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (2.01 Å) and three longer (2.07 Å) Rh–O bond lengths. There are eighteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.53 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.40–2.52 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the sixth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the seventh Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent RhO6 octahedra. There are two shorter (2.24 Å) and six longer (2.53 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the tenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.24 Å) and six longer (2.52 Å) Bi–O bond lengths. In the twelfth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.57 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the fifteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with three BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.53 Å. In the sixteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.53 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the eighteenth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids, edges with three equivalent BiO7 hexagonal pyramids, and edges with six equivalent RhO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.52 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded to two Rh+3.83+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Rh2 tetrahedra. In the ninth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with four OBi4 tetrahedra and edges with three equivalent OBi2Rh2 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded to two equivalent Rh+3.83+ and two Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with eight OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh+3.83+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Rh+3.83+ and two equivalent Bi3+ atoms. In the nineteenth O2- site, O2- is bonded to two Rh+3.83+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with seven OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Bi3+ atoms to form edge-sharing OBi4 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Rh+3.83+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi2Rh2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Rh+3.83+ and two equivalent Bi3+ atoms to form distorted OBi2Rh2 tetrahedra that share corners with eight OBi2Rh2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the twenty-third O2- site, O2- is