Materials Data on Ru3Cl by Materials Project

Abstract

Ru3Cl is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Ru and four equivalent Cl atoms to form distorted RuRu4Cl4 tetrahedra that share corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu4Cl4 tetrahedra, edges with four equivalent RuRu8Cl4 cuboctahedra, edges with four equivalent ClRu12 cuboctahedra, edges with twelve equivalent RuRu4Cl4 tetrahedra, and faces with six equivalent RuRu4Cl4 tetrahedra. All Ru–Ru bond lengths are 2.68 Å. All Ru–Cl bond lengths are 2.68 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cl atoms to form RuRu8Cl4 cuboctahedra that share corners with four equivalent RuRu8Cl4 cuboctahedra, corners with eight equivalent ClRu12 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent RuRu8Cl4 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent RuRu8Cl4 cuboctahedra, and faces with six equivalent ClRu12 cuboctahedra. All Ru–Cl bond lengths are 2.97 Å. Cl is bonded to twelve Ru atoms to form distorted ClRu12 cuboctahedra that share corners with four equivalent ClRu12 cuboctahedra, corners with eight equivalent RuRu8Cl4 cuboctahedra, corners with sixteen equivalent RuRu4Cl4 tetrahedra, edges with eight equivalent ClRu12 cuboctahedra, edges with eight equivalent RuRu4Cl4 tetrahedra, faces with four equivalent ClRu12 cuboctahedra, and faces with six equivalent RuRu8Cl4 cuboctahedra.