DOI: 10.17188/1284159
title: Materials Data on Bi16Ru16O55 by Materials Project

description: Ru16Bi16O55 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are nine inequivalent Ru sites. In the first Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and edges with two equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the second Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two equivalent BiO8 hexagonal bipyramids, and edges with four BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are two shorter (2.00 Å) and four longer (2.01 Å) Ru–O bond lengths. In the third Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ru–O bond lengths. In the fourth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ru–O bond lengths. In the fifth Ru site, Ru is bonded to six equivalent O atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. All Ru–O bond lengths are 2.01 Å. In the sixth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are one shorter (2.00 Å) and five longer (2.01 Å) Ru–O bond lengths. In the seventh Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ru–O bond lengths. In the eighth Ru site, Ru is bonded to six O atoms to form RuO6 octahedra that share corners with six RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ru–O bond lengths. In the ninth Ru site, Ru is bonded to six equivalent O atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ru–O bond lengths are 2.01 Å. There are nine inequivalent Bi sites. In the first Bi site, Bi is bonded to seven O atoms to form distorted BiO7 hexagonal pyramids that share corners with three BiO7 hexagonal pyramids, an edgeedge with one BiO8 hexagonal bipyramid, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.56 Å. In the second Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent BiO7 hexagonal pyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.56 Å. In the third Bi site, Bi is bonded to seven O atoms to form distorted BiO7 hexagonal pyramids that share corners with three equivalent BiO7 hexagonal pyramids, edges with three equivalent BiO8 hexagonal bipyramids, and edges with six equivalent RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.56 Å. In the fourth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.55 Å. In the fifth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with three equivalent BiO8 hexagonal bipyramids, edges with three equivalent BiO7 hexagonal pyramids, and edges with six equivalent RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.56 Å. In the sixth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the seventh Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the eighth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.55 Å. In the ninth Bi site, Bi is bonded to eight O atoms to form distorted BiO8 hexagonal bipyramids that share edges with six BiO8 hexagonal bipyramids and edges with six equivalent RuO6 octahedra. There are two shorter (2.24 Å) and six longer (2.55 Å) Bi–O bond lengths. There are twenty-three inequivalent O sites. In the first O site, O is bonded to four Bi atoms to form OBi4 tetrahedra that share corners with sixteen OBi4 tetrahedra and edges with six OBi2Ru2 tetrahedra. In the second O site, O is bonded to four Bi atoms to form OBi4 tetrahedra that share corners with sixteen OBi4 tetrahedra and edges with six OBi2Ru2 tetrahedra. In the third O site, O is bonded to two equivalent Ru and two Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with thirteen OBi2Ru2 tetrahedra and edges with five OBi4 tetrahedra. In the fourth O site, O is bonded to two Ru and two equivalent Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with twelve OBi2Ru2 tetrahedra and edges with five OBi4 tetrahedra. In the fifth O site, O is bonded to four Bi atoms to form OBi4 tetrahedra that share corners with thirteen OBi4 tetrahedra and edges with six OBi2Ru2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ru and two Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the seventh O site, O is bonded to two Ru and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the eighth O site, O is bonded to two equivalent Ru and two Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the ninth O site, O is bonded to two Ru and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the tenth O site, O is bonded to four Bi atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the eleventh O site, O is bonded to four Bi atoms to form OBi4 tetrahedra that share corners with sixteen OBi4 tetrahedra and edges with six OBi2Ru2 tetrahedra. In the twelfth O site, O is bonded to two equivalent Ru and two Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the thirteenth O site, O is bonded to two Ru and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the fourteenth O site, O is bonded to two equivalent Ru and two Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the fifteenth O site, O is bonded to four Bi atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixteenth O site, O is bonded to two Ru and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra. In the seventeenth O site, O is bonded to two equivalent Ru and two Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the eighteenth O site, O is bonded to two Ru and two equivalent Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the nineteenth O site, O is bonded to two equivalent Ru and two Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the twentieth O site, O is bonded to four Bi atoms to form OBi4 tetrahedra that share corners with sixteen OBi4 tetrahedra and edges with six OBi2Ru2 tetrahedra. In the twenty-first O site, O is bonded to two equivalent Ru and two Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the twenty-second O site, O is bonded to two Ru and two equivalent Bi atoms to form distorted OBi2Ru2 tetrahedra that share corners with fourteen OBi4 tetrahedra and edges with five OBi2Ru2 tetrahedra. In the twenty-third O site, O is bonded to two Ru and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OBi2Ru2 tetrahedra.