DOI: 10.17188/1284152
title: Materials Data on Bi12Ir12O41 by Materials Project

description: Ir12Bi12O41 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eighteen inequivalent Ir+3.83+ sites. In the first Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ir–O bond distances ranging from 2.02–2.04 Å. In the second Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the third Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ir–O bond distances ranging from 2.02–2.04 Å. In the fourth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with four BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are four shorter (2.02 Å) and two longer (2.03 Å) Ir–O bond lengths. In the fifth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the sixth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the seventh Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the eighth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the ninth Ir+3.83+ site, Ir+3.83+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.02 Å) and five longer (2.03 Å) Ir–O bond lengths. In the tenth Ir+3.83+ site, Ir+3.83+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the eleventh Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the twelfth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the thirteenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with four BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ir–O bond lengths. In the fourteenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ir–O bond lengths are 2.03 Å. In the fifteenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.03 Å) Ir–O bond lengths. In the sixteenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the seventeenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. In the eighteenth Ir+3.83+ site, Ir+3.83+ is bonded to six O2- atoms to form IrO6 octahedra that share corners with six IrO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 49–51°. There are three shorter (2.02 Å) and three longer (2.04 Å) Ir–O bond lengths. There are seventeen 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 IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.54 Å. In the second 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 IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.18–2.55 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 2.26–2.58 Å. In the fourth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. In the fifth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with three equivalent BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. In the sixth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six IrO6 octahedra. There are two shorter (2.25 Å) and six longer (2.54 Å) Bi–O bond lengths. In the eighth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six IrO6 octahedra. There are two shorter (2.25 Å) and six longer (2.54 Å) Bi–O bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are two shorter (2.25 Å) and six longer (2.54 Å) Bi–O bond lengths. In the tenth Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with three equivalent BiO8 hexagonal bipyramids and edges with six equivalent IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.54 Å. 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 2.26–2.58 Å. In the thirteenth 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 IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.19–2.56 Å. In the fourteenth 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 IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.54 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 two equivalent BiO7 hexagonal pyramids, and edges with six IrO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.55 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, edges with three equivalent BiO7 hexagonal pyramids, and edges with six equivalent IrO6 octahedra. There are one shorter (2.32 Å) and six longer (2.53 Å) Bi–O bond lengths. In the seventeenth 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 2.38–2.54 Å. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. The O–Bi bond length is 2.54 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. The O–Bi bond length is 2.54 Å. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Ir+3.83+ and two Bi3+ atoms to form distorted OBi2Ir2 tetrahedra that share corners with six OBi2Ir2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ir+3.83+ and two equivalent Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ir+3.83+ and two Bi3+ atoms. In the seventeenth O2- site, O2- is bonded to four Bi3+