Materials Data on Zn2Bi6Ru8O27 by Materials Project
Ru8Zn2Bi6O27 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two BiO8 hexagonal bipyramids, and edges with three equivalent BiO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ru–O bond distances ranging from 1.91–2.04 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.04 Å. In the third Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with four BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru4+ site, Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six RuO6 octahedra, edges with two BiO8 hexagonal bipyramids, and an edgeedge with one BiO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ru–O bond distances ranging from 1.92–2.10 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.74 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.70 Å. In the second Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid, edges with two BiO8 hexagonal bipyramids, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.23–2.65 Å. In the third Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four BiO8 hexagonal bipyramids, an edgeedge with one BiO7 hexagonal pyramid, and edges with six RuO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZn2Ru2 tetrahedra and edges with three OBi2Ru2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ru4+ and two equivalent Zn2+ atoms to form OZn2Ru2 tetrahedra that share corners with four OBi2Ru2 tetrahedra and edges with two equivalent OZnBiRu2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ru4+, one Zn2+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ru4+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to two Ru4+ and two Bi3+ atoms to form distorted OBi2Ru2 tetrahedra that share corners with three OZnBiRu2 tetrahedra and edges with two OBi2Ru2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ru4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded to two Ru4+, one Zn2+, and one Bi3+ atom to form a mixture of distorted corner and edge-sharing OZnBiRu2 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OZnBi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.