Materials Data on TaOs3 by Materials Project

Abstract

TaOs3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ta5+ is bonded to twelve Os+1.67- atoms to form TaOs12 cuboctahedra that share corners with six equivalent TaOs12 cuboctahedra, corners with twelve OsTa4Os8 cuboctahedra, edges with eighteen OsTa4Os8 cuboctahedra, faces with eight equivalent TaOs12 cuboctahedra, and faces with twelve OsTa4Os8 cuboctahedra. There are six shorter (2.76 Å) and six longer (2.81 Å) Ta–Os bond lengths. There are three inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. There are a spread of Os–Os bond distances ranging from 2.75–2.82 Å. In the second Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra. Both Os–Os bond lengths are 2.75 Å. In the third Os+1.67- site, Os+1.67- is bonded to four equivalent Ta5+ and eight Os+1.67- atoms to form distorted OsTa4Os8 cuboctahedra that share corners with four equivalent TaOs12 cuboctahedra, corners with fourteen OsTa4Os8 cuboctahedra, edges with six equivalent TaOs12 cuboctahedra, edges with twelve OsTa4Os8 cuboctahedra, faces with four equivalent TaOs12 cuboctahedra, and faces with sixteen OsTa4Os8 cuboctahedra.